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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:47:47 UTC

Update Date

2022-03-07 02:55:23 UTC

HMDB ID

HMDB0037544

Secondary Accession Numbers

HMDB37544

Metabolite Identification

Common Name

(±)-2-Dodecylcyclobutanone

Description

(±)-2-Dodecylcyclobutanone belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. Based on a literature review a significant number of articles have been published on (±)-2-Dodecylcyclobutanone.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0037544
     RDKit          3D
(±)-2-Dodecylcyclobutanone
 47 47  0  0  0  0  0  0  0  0999 V2000
   -5.8942   -0.3262    1.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1744   -0.8345    0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4668    0.0055   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558   -0.0222   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450    0.8257   -1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    0.9109   -1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734   -0.4248   -1.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -0.2839   -1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717    0.3101   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071    0.4249   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985    1.0115    1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461    1.2268    1.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227    0.0144    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1195   -0.7501   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6565   -0.8244    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    0.3857    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2674    1.2928    1.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   -0.6103    2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9567    0.7885    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7035   -0.6582    2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2610   -0.7081    0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9394   -1.8978    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7801    1.0597   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7236   -0.3753   -1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6661   -1.0924   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261    0.3022    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    1.8448   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6845    0.4305   -2.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    1.5622   -2.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932    1.4197   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613   -1.0151   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145   -1.0069   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110    0.4064   -2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074   -1.2676   -1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534   -0.2749    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130    1.3680   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    1.0533   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653   -0.6309   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583    1.9935    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566    0.3939    2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577    1.9909    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4182    1.6460    2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.6223    2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958   -1.7736    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321   -0.2464   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.7418    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1714   -0.5730   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 13  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
M  END


  Mrv0541 02241209212D          

 17 17  0  0  0  0            999 V2000
   -4.7900    0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7900   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7662   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7662    0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830    1.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0513   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037544

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC1CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(15)17/h15H,2-14H2,1H3

> <INCHI_KEY>
VVKRFZDUZMLMQM-UHFFFAOYSA-N

> <FORMULA>
C16H30O

> <MOLECULAR_WEIGHT>
238.4088

> <EXACT_MASS>
238.229665582

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
32.337310509874655

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-dodecylcyclobutan-1-one

> <ALOGPS_LOGP>
6.37

> <JCHEM_LOGP>
6.032298528

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.519005898987988

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4117646409786015

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
74.23089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-dodecylcyclobutan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037544
     RDKit          3D
(±)-2-Dodecylcyclobutanone
 47 47  0  0  0  0  0  0  0  0999 V2000
   -5.8942   -0.3262    1.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1744   -0.8345    0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4668    0.0055   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558   -0.0222   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450    0.8257   -1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    0.9109   -1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734   -0.4248   -1.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -0.2839   -1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717    0.3101   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071    0.4249   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985    1.0115    1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461    1.2268    1.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227    0.0144    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1195   -0.7501   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6565   -0.8244    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    0.3857    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2674    1.2928    1.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   -0.6103    2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9567    0.7885    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7035   -0.6582    2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2610   -0.7081    0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9394   -1.8978    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7801    1.0597   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7236   -0.3753   -1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6661   -1.0924   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261    0.3022    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    1.8448   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6845    0.4305   -2.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    1.5622   -2.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932    1.4197   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613   -1.0151   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145   -1.0069   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110    0.4064   -2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074   -1.2676   -1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534   -0.2749    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130    1.3680   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    1.0533   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653   -0.6309   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583    1.9935    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566    0.3939    2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577    1.9909    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4182    1.6460    2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.6223    2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958   -1.7736    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321   -0.2464   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.7418    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1714   -0.5730   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 13  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -8.941   0.804   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.941  -1.122   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.030  -1.122   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.030   0.804   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.942   1.890   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.696  -1.890   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.369  -1.122   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.034  -1.890   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.707  -1.122   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.373  -1.890   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.957  -1.122   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.289  -1.890   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.618  -1.122   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.953  -1.890   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.280  -1.122   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.614  -1.890   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.941  -1.122   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    1    3    5                                                  
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0037544
HETATM    1  C1  UNL     1      -5.894  -0.326   1.858  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.174  -0.834   0.464  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.467   0.005  -0.576  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.956  -0.022  -0.363  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.345   0.826  -1.426  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.849   0.911  -1.365  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.173  -0.425  -1.503  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.329  -0.284  -1.438  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.772   0.310  -0.142  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.307   0.425  -0.137  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.799   1.011   1.133  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.246   1.227   1.295  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.123   0.014   1.208  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.120  -0.750  -0.068  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.657  -0.824   0.087  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.541   0.386   0.927  1.00  0.00           C  
HETATM   17  O1  UNL     1       7.267   1.293   1.255  1.00  0.00           O  
HETATM   18  H1  UNL     1      -4.914  -0.610   2.245  1.00  0.00           H  
HETATM   19  H2  UNL     1      -5.957   0.789   1.830  1.00  0.00           H  
HETATM   20  H3  UNL     1      -6.704  -0.658   2.531  1.00  0.00           H  
HETATM   21  H4  UNL     1      -7.261  -0.708   0.289  1.00  0.00           H  
HETATM   22  H5  UNL     1      -5.939  -1.898   0.335  1.00  0.00           H  
HETATM   23  H6  UNL     1      -5.780   1.060  -0.491  1.00  0.00           H  
HETATM   24  H7  UNL     1      -5.724  -0.375  -1.575  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.666  -1.092  -0.429  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.726   0.302   0.662  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.774   1.845  -1.339  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.685   0.430  -2.411  1.00  0.00           H  
HETATM   29  H12 UNL     1      -1.510   1.562  -2.196  1.00  0.00           H  
HETATM   30  H13 UNL     1      -1.593   1.420  -0.417  1.00  0.00           H  
HETATM   31  H14 UNL     1      -1.461  -1.015  -0.584  1.00  0.00           H  
HETATM   32  H15 UNL     1      -1.514  -1.007  -2.354  1.00  0.00           H  
HETATM   33  H16 UNL     1       0.611   0.406  -2.276  1.00  0.00           H  
HETATM   34  H17 UNL     1       0.807  -1.268  -1.554  1.00  0.00           H  
HETATM   35  H18 UNL     1       0.453  -0.275   0.721  1.00  0.00           H  
HETATM   36  H19 UNL     1       0.413   1.368  -0.100  1.00  0.00           H  
HETATM   37  H20 UNL     1       2.577   1.053  -0.980  1.00  0.00           H  
HETATM   38  H21 UNL     1       2.665  -0.631  -0.189  1.00  0.00           H  
HETATM   39  H22 UNL     1       2.258   1.994   1.312  1.00  0.00           H  
HETATM   40  H23 UNL     1       2.457   0.394   2.025  1.00  0.00           H  
HETATM   41  H24 UNL     1       4.558   1.991   0.532  1.00  0.00           H  
HETATM   42  H25 UNL     1       4.418   1.646   2.331  1.00  0.00           H  
HETATM   43  H26 UNL     1       5.017  -0.622   2.131  1.00  0.00           H  
HETATM   44  H27 UNL     1       4.696  -1.774   0.014  1.00  0.00           H  
HETATM   45  H28 UNL     1       4.832  -0.246  -0.991  1.00  0.00           H  
HETATM   46  H29 UNL     1       6.971  -1.742   0.582  1.00  0.00           H  
HETATM   47  H30 UNL     1       7.171  -0.573  -0.861  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   16   43
CONECT   14   15   44   45
CONECT   15   16   46   47
CONECT   16   17   17
END

HMDB0037544
     RDKit          3D
(±)-2-Dodecylcyclobutanone
 47 47  0  0  0  0  0  0  0  0999 V2000
   -5.8942   -0.3262    1.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1744   -0.8345    0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4668    0.0055   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558   -0.0222   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450    0.8257   -1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    0.9109   -1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734   -0.4248   -1.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -0.2839   -1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717    0.3101   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071    0.4249   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985    1.0115    1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461    1.2268    1.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227    0.0144    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1195   -0.7501   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6565   -0.8244    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    0.3857    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2674    1.2928    1.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   -0.6103    2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9567    0.7885    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7035   -0.6582    2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2610   -0.7081    0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9394   -1.8978    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7801    1.0597   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7236   -0.3753   -1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6661   -1.0924   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261    0.3022    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    1.8448   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6845    0.4305   -2.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    1.5622   -2.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932    1.4197   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613   -1.0151   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145   -1.0069   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110    0.4064   -2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074   -1.2676   -1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534   -0.2749    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130    1.3680   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    1.0533   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653   -0.6309   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583    1.9935    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566    0.3939    2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577    1.9909    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4182    1.6460    2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.6223    2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958   -1.7736    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321   -0.2464   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.7418    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1714   -0.5730   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 13  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Dodecyl cyclobutanone	HMDB
2-Dodecylcyclobutanone	HMDB

Chemical Formula

C₁₆H₃₀O

Average Molecular Weight

238.4088

Monoisotopic Molecular Weight

238.229665582

IUPAC Name

2-dodecylcyclobutan-1-one

Traditional Name

2-dodecylcyclobutan-1-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC1CCC1=O

InChI Identifier

InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(15)17/h15H,2-14H2,1H3

InChI Key

VVKRFZDUZMLMQM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclic ketones

Alternative Parents

Substituents

Cyclic ketone
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037544)
Cell membrane (HMDB: HMDB0037544)

Source

Exogenous

Exogenous (HMDB: HMDB0037544)

Food

Food (HMDB: HMDB0037544)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037544)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	25 - 27 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00018 g/L	ALOGPS
logP	6.37	ALOGPS
logP	6.03	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	19.52	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	74.23 m³·mol⁻¹	ChemAxon
Polarizability	32.34 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	161.963	31661259
DarkChem	[M-H]-	159.951	31661259
DeepCCS	[M+H]+	162.333	30932474
DeepCCS	[M-H]-	158.313	30932474
DeepCCS	[M-2H]-	195.887	30932474
DeepCCS	[M+Na]+	171.551	30932474
AllCCS	[M+H]+	166.5	32859911
AllCCS	[M+H-H2O]+	163.1	32859911
AllCCS	[M+NH4]+	169.7	32859911
AllCCS	[M+Na]+	170.6	32859911
AllCCS	[M-H]-	170.5	32859911
AllCCS	[M+Na-2H]-	171.5	32859911
AllCCS	[M+HCOO]-	172.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.81 minutes	32390414
Predicted by Siyang on May 30, 2022	23.6554 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.28 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2946.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	761.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	283.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	438.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	532.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	984.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	964.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	88.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2151.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	590.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1915.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	721.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	552.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	678.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	598.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(??)-2-Dodecylcyclobutanone	CCCCCCCCCCCCC1CCC1=O	2239.8	Standard polar	33892256
(??)-2-Dodecylcyclobutanone	CCCCCCCCCCCCC1CCC1=O	1853.9	Standard non polar	33892256
(??)-2-Dodecylcyclobutanone	CCCCCCCCCCCCC1CCC1=O	1866.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(±)-2-Dodecylcyclobutanone,1TMS,isomer #1	CCCCCCCCCCCCC1=C(O[Si](C)(C)C)CC1	1937.7	Semi standard non polar	33892256
(±)-2-Dodecylcyclobutanone,1TMS,isomer #1	CCCCCCCCCCCCC1=C(O[Si](C)(C)C)CC1	2022.0	Standard non polar	33892256
(±)-2-Dodecylcyclobutanone,1TMS,isomer #2	CCCCCCCCCCCCC1CC=C1O[Si](C)(C)C	1913.4	Semi standard non polar	33892256
(±)-2-Dodecylcyclobutanone,1TMS,isomer #2	CCCCCCCCCCCCC1CC=C1O[Si](C)(C)C	1954.5	Standard non polar	33892256
(±)-2-Dodecylcyclobutanone,1TBDMS,isomer #1	CCCCCCCCCCCCC1=C(O[Si](C)(C)C(C)(C)C)CC1	2180.6	Semi standard non polar	33892256
(±)-2-Dodecylcyclobutanone,1TBDMS,isomer #1	CCCCCCCCCCCCC1=C(O[Si](C)(C)C(C)(C)C)CC1	2188.9	Standard non polar	33892256
(±)-2-Dodecylcyclobutanone,1TBDMS,isomer #2	CCCCCCCCCCCCC1CC=C1O[Si](C)(C)C(C)(C)C	2153.6	Semi standard non polar	33892256
(±)-2-Dodecylcyclobutanone,1TBDMS,isomer #2	CCCCCCCCCCCCC1CC=C1O[Si](C)(C)C(C)(C)C	2097.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-2-Dodecylcyclobutanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-052g-7910000000-9445f23e9e716cb43b0c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-2-Dodecylcyclobutanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-2-Dodecylcyclobutanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Dodecylcyclobutanone 10V, Positive-QTOF	splash10-000i-1390000000-5408aeecea463a0e164c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Dodecylcyclobutanone 20V, Positive-QTOF	splash10-053r-6930000000-a7d3fc3be0cc034391ff	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Dodecylcyclobutanone 40V, Positive-QTOF	splash10-0006-9500000000-6ba9627f289097465632	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Dodecylcyclobutanone 10V, Negative-QTOF	splash10-000i-0190000000-5f624d3eab56c9ed5f25	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Dodecylcyclobutanone 20V, Negative-QTOF	splash10-000i-1190000000-412228a2a372e242e0a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Dodecylcyclobutanone 40V, Negative-QTOF	splash10-0006-9110000000-44262e858f2657edd345	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Dodecylcyclobutanone 10V, Positive-QTOF	splash10-000i-7190000000-3e11bc6ea0d345ff622b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Dodecylcyclobutanone 20V, Positive-QTOF	splash10-052f-9110000000-bb828306b5f09fde538b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Dodecylcyclobutanone 40V, Positive-QTOF	splash10-052f-9000000000-fe79f7382604069c47ec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Dodecylcyclobutanone 10V, Negative-QTOF	splash10-000i-0090000000-0a6dd90f6443760f4b2c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Dodecylcyclobutanone 20V, Negative-QTOF	splash10-000i-1090000000-14e5e3f8348c61f6e4b2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Dodecylcyclobutanone 40V, Negative-QTOF	splash10-01c9-9420000000-3a01b6e366125c0af02c	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016626

KNApSAcK ID

Not Available

Chemspider ID

142170

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

161875

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (±)-2-Dodecylcyclobutanone (HMDB0037544)

MOL for HMDB0037544 ((±)-2-Dodecylcyclobutanone)

3D MOL for HMDB0037544 ((±)-2-Dodecylcyclobutanone)

3D SDF for HMDB0037544 ((±)-2-Dodecylcyclobutanone)

3D-SDF for HMDB0037544 ((±)-2-Dodecylcyclobutanone)

PDB for HMDB0037544 ((±)-2-Dodecylcyclobutanone)

3D PDB for HMDB0037544 ((±)-2-Dodecylcyclobutanone)

SMILES for HMDB0037544 ((±)-2-Dodecylcyclobutanone)

INCHI for HMDB0037544 ((±)-2-Dodecylcyclobutanone)

Structure for HMDB0037544 ((±)-2-Dodecylcyclobutanone)

3D Structure for HMDB0037544 ((±)-2-Dodecylcyclobutanone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra