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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:45:54 UTC

Update Date

2022-03-07 02:56:31 UTC

HMDB ID

HMDB0040228

Secondary Accession Numbers

HMDB40228

Metabolite Identification

Common Name

1,1-Diethoxy-3,7-dimethyl-2,6-octadiene

Description

1,1-Diethoxy-3,7-dimethyl-2,6-octadiene belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review a small amount of articles have been published on 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene.

Structure

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

HMDB0040228
     RDKit          3D
1,1-Diethoxy-3,7-dimethyl-2,6-octadiene
 42 41  0  0  0  0  0  0  0  0999 V2000
   -2.9074    2.0349   -1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692    1.6743   -1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    0.3623   -1.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4854   -0.4355   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -1.3613   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277   -1.1830    0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -2.2167    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961    0.0607    1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925    0.8509    1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700    1.2731    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277    0.9191   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    1.3850   -1.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302    0.0913    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472   -1.3339   -0.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385   -1.1954    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7114   -2.1222   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223    3.0915   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175    1.3360   -1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172    2.0246   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637    2.3219   -2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559    2.0796   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547    0.1262    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679   -2.3021   -0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743   -3.0971    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471   -2.5802    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215   -1.7552    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976    0.7599    1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888   -0.2766    2.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    0.3179    2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927    1.7939    2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723    1.8968   -0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458    1.5248   -2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584    2.3685   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125    0.6439   -2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3427    0.2647   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1072   -0.9885    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390    0.5118    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632   -0.2074    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135   -1.5896    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3877   -3.1600   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0303   -2.0404   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5400   -1.8686    0.4886 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  4 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  4 22  1  0
  5 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
M  END


  Mrv0541 05061311422D          

 16 15  0  0  0  0            999 V2000
    0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  9  2  0  0  0  0
 13  5  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040228

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(OCC)\C=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O2/c1-6-15-14(16-7-2)11-13(5)10-8-9-12(3)4/h9,11,14H,6-8,10H2,1-5H3/b13-11-

> <INCHI_KEY>
NTXGFKWLJFHGGJ-QBFSEMIESA-N

> <FORMULA>
C14H26O2

> <MOLECULAR_WEIGHT>
226.355

> <EXACT_MASS>
226.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.338616915400223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6Z)-8,8-diethoxy-2,6-dimethylocta-2,6-diene

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.138028271

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0390316104427715

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
71.2116

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z)-8,8-diethoxy-2,6-dimethylocta-2,6-diene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0040228
     RDKit          3D
1,1-Diethoxy-3,7-dimethyl-2,6-octadiene
 42 41  0  0  0  0  0  0  0  0999 V2000
   -2.9074    2.0349   -1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692    1.6743   -1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    0.3623   -1.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4854   -0.4355   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -1.3613   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277   -1.1830    0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -2.2167    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961    0.0607    1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925    0.8509    1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700    1.2731    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277    0.9191   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    1.3850   -1.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302    0.0913    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472   -1.3339   -0.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385   -1.1954    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7114   -2.1222   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223    3.0915   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175    1.3360   -1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172    2.0246   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637    2.3219   -2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559    2.0796   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547    0.1262    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679   -2.3021   -0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743   -3.0971    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471   -2.5802    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215   -1.7552    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976    0.7599    1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888   -0.2766    2.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    0.3179    2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927    1.7939    2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723    1.8968   -0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458    1.5248   -2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584    2.3685   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125    0.6439   -2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3427    0.2647   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1072   -0.9885    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390    0.5118    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632   -0.2074    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135   -1.5896    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3877   -3.1600   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0303   -2.0404   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5400   -1.8686    0.4886 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  4 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  4 22  1  0
  5 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.206  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.541  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.876  -6.517   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.542  -8.827   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.207  -8.827   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.207  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.875  -7.287   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.208  -6.517   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.541  -6.517   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.874  -6.517   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.542  -7.287   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.207  -7.287   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.874  -4.977   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.540  -4.207   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.207  -4.207   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   12                                                            
CONECT    4   12                                                            
CONECT    5   13                                                            
CONECT    6    1   15                                                       
CONECT    7    2   16                                                       
CONECT    8    9   10                                                       
CONECT    9    8   12                                                       
CONECT   10    8   13                                                       
CONECT   11   13   14                                                       
CONECT   12    3    4    9                                                  
CONECT   13    5   10   11                                                  
CONECT   14   11   15   16                                                  
CONECT   15    6   14                                                       
CONECT   16    7   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0040228
HETATM    1  C1  UNL     1      -2.907   2.035  -1.093  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.469   1.674  -1.354  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.203   0.362  -1.556  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.485  -0.435  -0.504  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.365  -1.361  -0.139  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.528  -1.183   0.803  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.604  -2.217   1.058  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.496   0.061   1.609  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.793   0.851   1.524  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.170   1.273   0.179  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.328   0.919  -0.358  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.645   1.385  -1.734  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.330   0.091   0.341  1.00  0.00           C  
HETATM   14  O2  UNL     1      -2.547  -1.334  -0.852  1.00  0.00           O  
HETATM   15  C13 UNL     1      -3.539  -1.195   0.096  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.711  -2.122  -0.192  1.00  0.00           C  
HETATM   17  H1  UNL     1      -3.122   3.091  -1.423  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.618   1.336  -1.573  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.117   2.025  -0.005  1.00  0.00           H  
HETATM   20  H4  UNL     1      -1.164   2.322  -2.232  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.856   2.080  -0.495  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.855   0.126   0.362  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.268  -2.302  -0.725  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.174  -3.097   1.591  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.047  -2.580   0.129  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.322  -1.755   1.762  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.298   0.760   1.375  1.00  0.00           H  
HETATM   28  H12 UNL     1       0.389  -0.277   2.677  1.00  0.00           H  
HETATM   29  H13 UNL     1       2.564   0.318   2.092  1.00  0.00           H  
HETATM   30  H14 UNL     1       1.593   1.794   2.113  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.472   1.897  -0.377  1.00  0.00           H  
HETATM   32  H16 UNL     1       2.746   1.525  -2.360  1.00  0.00           H  
HETATM   33  H17 UNL     1       4.158   2.368  -1.677  1.00  0.00           H  
HETATM   34  H18 UNL     1       4.312   0.644  -2.262  1.00  0.00           H  
HETATM   35  H19 UNL     1       5.343   0.265  -0.139  1.00  0.00           H  
HETATM   36  H20 UNL     1       4.107  -0.989   0.359  1.00  0.00           H  
HETATM   37  H21 UNL     1       4.439   0.512   1.382  1.00  0.00           H  
HETATM   38  H22 UNL     1      -3.963  -0.207   0.228  1.00  0.00           H  
HETATM   39  H23 UNL     1      -3.113  -1.590   1.070  1.00  0.00           H  
HETATM   40  H24 UNL     1      -4.388  -3.160  -0.021  1.00  0.00           H  
HETATM   41  H25 UNL     1      -5.030  -2.040  -1.266  1.00  0.00           H  
HETATM   42  H26 UNL     1      -5.540  -1.869   0.489  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4
CONECT    4    5   14   22
CONECT    5    6    6   23
CONECT    6    7    8
CONECT    7   24   25   26
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   11   11   31
CONECT   11   12   13
CONECT   12   32   33   34
CONECT   13   35   36   37
CONECT   14   15
CONECT   15   16   38   39
CONECT   16   40   41   42
END

HMDB0040228
     RDKit          3D
1,1-Diethoxy-3,7-dimethyl-2,6-octadiene
 42 41  0  0  0  0  0  0  0  0999 V2000
   -2.9074    2.0349   -1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692    1.6743   -1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    0.3623   -1.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4854   -0.4355   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -1.3613   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277   -1.1830    0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -2.2167    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961    0.0607    1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925    0.8509    1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700    1.2731    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277    0.9191   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    1.3850   -1.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302    0.0913    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472   -1.3339   -0.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385   -1.1954    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7114   -2.1222   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223    3.0915   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175    1.3360   -1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172    2.0246   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637    2.3219   -2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559    2.0796   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547    0.1262    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679   -2.3021   -0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743   -3.0971    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471   -2.5802    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215   -1.7552    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976    0.7599    1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888   -0.2766    2.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    0.3179    2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927    1.7939    2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723    1.8968   -0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458    1.5248   -2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584    2.3685   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125    0.6439   -2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3427    0.2647   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1072   -0.9885    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390    0.5118    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632   -0.2074    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135   -1.5896    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3877   -3.1600   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0303   -2.0404   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5400   -1.8686    0.4886 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  4 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  4 22  1  0
  5 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E)-1,1-Diethoxy-3,7-dimethylocta-2,6-diene	HMDB
1,1-Diethoxy-3,7-dimethylocta-2,6-diene	HMDB
2,6-Octadienal, 3,7-dimethyl-, diethyl acetal	HMDB
3,7-Dimethyl-2,6-octadienal diethyl acetal	HMDB
Citral diethyl acetal	HMDB
FEMA 2304	HMDB

Chemical Formula

C₁₄H₂₆O₂

Average Molecular Weight

226.355

Monoisotopic Molecular Weight

226.193280076

IUPAC Name

(6Z)-8,8-diethoxy-2,6-dimethylocta-2,6-diene

Traditional Name

(6Z)-8,8-diethoxy-2,6-dimethylocta-2,6-diene

CAS Registry Number

7492-66-2

SMILES

CCOC(OCC)\C=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C14H26O2/c1-6-15-14(16-7-2)11-13(5)10-8-9-12(3)4/h9,11,14H,6-8,10H2,1-5H3/b13-11-

InChI Key

NTXGFKWLJFHGGJ-QBFSEMIESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040228)

Source

Endogenous

Endogenous (HMDB: HMDB0040228)

Animal

Animal (HMDB: HMDB0040228)

Exogenous

Food

Food (HMDB: HMDB0040228)

Exogenous (HMDB: HMDB0040228)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040228)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040228)

Lipid metabolism pathway (HMDB: HMDB0040228)

Cellular process

Cell signaling (HMDB: HMDB0040228)

Biochemical process

Lipid transport (HMDB: HMDB0040228)

Role

Biological role

Energy source (HMDB: HMDB0040228)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040228)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0040228)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	140.00 to 142.00 °C. @ 15.00 mm Hg	The Good Scents Company Information System
Water Solubility	2.45 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.585 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.052 g/L	ALOGPS
logP	3.93	ALOGPS
logP	4.14	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	71.21 m³·mol⁻¹	ChemAxon
Polarizability	28.34 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	157.756	31661259
DarkChem	[M-H]-	154.31	31661259
DeepCCS	[M+H]+	158.752	30932474
DeepCCS	[M-H]-	156.394	30932474
DeepCCS	[M-2H]-	190.215	30932474
DeepCCS	[M+Na]+	165.197	30932474
AllCCS	[M+H]+	158.2	32859911
AllCCS	[M+H-H2O]+	154.7	32859911
AllCCS	[M+NH4]+	161.5	32859911
AllCCS	[M+Na]+	162.4	32859911
AllCCS	[M-H]-	160.4	32859911
AllCCS	[M+Na-2H]-	161.5	32859911
AllCCS	[M+HCOO]-	162.8	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.	8.79 minutes	32390414
Predicted by Siyang on May 30, 2022	21.3807 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.27 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	30.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2958.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	710.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	271.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	446.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	150.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	810.8 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	863.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	92.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1860.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	677.3 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	1431.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	605.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	488.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	431.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	684.8 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	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,1-Diethoxy-3,7-dimethyl-2,6-octadiene	CCOC(OCC)\C=C(\C)CCC=C(C)C	1735.1	Standard polar	33892256
1,1-Diethoxy-3,7-dimethyl-2,6-octadiene	CCOC(OCC)\C=C(\C)CCC=C(C)C	1422.5	Standard non polar	33892256
1,1-Diethoxy-3,7-dimethyl-2,6-octadiene	CCOC(OCC)\C=C(\C)CCC=C(C)C	1460.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene GC-MS (Non-derivatized) - 70eV, Positive	splash10-06di-7910000000-e048b2a2ea1e693eb735	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene 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 - 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene 10V, Positive-QTOF	splash10-004i-1960000000-3d681331dad3a65dfd36	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene 20V, Positive-QTOF	splash10-052b-9600000000-eee722c07daaf68b2784	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene 40V, Positive-QTOF	splash10-066r-9100000000-feca9da99bcbc4de5548	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene 10V, Negative-QTOF	splash10-004i-1290000000-c1862c283c6f8090f530	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene 20V, Negative-QTOF	splash10-004i-4940000000-22705418e4a72787f1c6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene 40V, Negative-QTOF	splash10-0fmj-3900000000-50c9990197b2b5ffddb2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene 10V, Negative-QTOF	splash10-004i-0390000000-90d7b4769edc61ab7907	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene 20V, Negative-QTOF	splash10-0007-9800000000-88181c935011774cc709	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene 40V, Negative-QTOF	splash10-0udj-1900000000-d95aa809c74f6385e122	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene 10V, Positive-QTOF	splash10-01s9-4910000000-de8ff7c76458b5c7f3a0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene 20V, Positive-QTOF	splash10-001r-9600000000-0aeec7d4dd2edd3ca422	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene 40V, Positive-QTOF	splash10-05nf-9200000000-e7f60ea79911450da2d3	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB019942

KNApSAcK ID

Not Available

Chemspider ID

4696983

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5772036

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1002571

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene (HMDB0040228)

MOL for HMDB0040228 (1,1-Diethoxy-3,7-dimethyl-2,6-octadiene)

3D MOL for HMDB0040228 (1,1-Diethoxy-3,7-dimethyl-2,6-octadiene)

3D SDF for HMDB0040228 (1,1-Diethoxy-3,7-dimethyl-2,6-octadiene)

3D-SDF for HMDB0040228 (1,1-Diethoxy-3,7-dimethyl-2,6-octadiene)

PDB for HMDB0040228 (1,1-Diethoxy-3,7-dimethyl-2,6-octadiene)

3D PDB for HMDB0040228 (1,1-Diethoxy-3,7-dimethyl-2,6-octadiene)

SMILES for HMDB0040228 (1,1-Diethoxy-3,7-dimethyl-2,6-octadiene)

INCHI for HMDB0040228 (1,1-Diethoxy-3,7-dimethyl-2,6-octadiene)

Structure for HMDB0040228 (1,1-Diethoxy-3,7-dimethyl-2,6-octadiene)

3D Structure for HMDB0040228 (1,1-Diethoxy-3,7-dimethyl-2,6-octadiene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra