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Showing metabocard for Ethyl 2-decenoate (HMDB0037329)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:34:01 UTC
Update Date2023-02-21 17:25:49 UTC
HMDB IDHMDB0037329
Secondary Accession Numbers
  • HMDB37329
Metabolite Identification
Common NameEthyl 2-decenoate
DescriptionEthyl 2-decenoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Ethyl 2-decenoate.
Structure
Data?1677000349
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037329 (Ethyl 2-decenoate)


  Mrv0541 02241219222D          

 14 13  0  0  0  0            999 V2000
   -4.2900   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -0.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2900   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037329 (Ethyl 2-decenoate)

HMDB0037329
     RDKit          3D
Ethyl 2-decenoate
 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.8324   -1.1600    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862    0.0596   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0794    1.2258   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972    1.0505   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672    0.0048    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371   -0.0516    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033   -0.3515   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.4197   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006   -0.2276    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626   -0.2886    0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1944   -0.1095    1.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3473   -0.5531   -0.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7682   -0.6154   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3801    0.6610    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356   -2.0294   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8931   -1.5574    0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -0.9741    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9706    0.3946   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6844   -0.2218   -1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4606    1.6674    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    2.0773   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945    2.0378    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564    0.9939   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446   -0.9925    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105    0.1359    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723    0.9194    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604   -0.8560    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    0.4500   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -1.2922   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0870   -0.6257   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885   -0.0168    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962   -1.4980    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1105   -0.8114   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7514    0.5829    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6252    1.4659   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2463    0.9255   -0.5236 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  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END
Download

3D SDF for HMDB0037329 (Ethyl 2-decenoate)


  Mrv0541 02241219222D          

 14 13  0  0  0  0            999 V2000
   -4.2900   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -0.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2900   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037329

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC\C=C\C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h10-11H,3-9H2,1-2H3/b11-10+

> <INCHI_KEY>
GNJARWZWODMTDR-ZHACJKMWSA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.3019

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.609751417516396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (2E)-dec-2-enoate

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
4.323029621333333

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.790992610887058

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.088600000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2E)-dec-2-enoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037329 (Ethyl 2-decenoate)

HMDB0037329
     RDKit          3D
Ethyl 2-decenoate
 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.8324   -1.1600    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862    0.0596   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0794    1.2258   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972    1.0505   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672    0.0048    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371   -0.0516    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033   -0.3515   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.4197   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006   -0.2276    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626   -0.2886    0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1944   -0.1095    1.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3473   -0.5531   -0.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7682   -0.6154   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3801    0.6610    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356   -2.0294   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8931   -1.5574    0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -0.9741    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9706    0.3946   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6844   -0.2218   -1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4606    1.6674    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    2.0773   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945    2.0378    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564    0.9939   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446   -0.9925    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105    0.1359    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723    0.9194    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604   -0.8560    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    0.4500   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -1.2922   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0870   -0.6257   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885   -0.0168    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962   -1.4980    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1105   -0.8114   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7514    0.5829    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6252    1.4659   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2463    0.9255   -0.5236 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  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END
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PDB for HMDB0037329 (Ethyl 2-decenoate)

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      -8.008  -1.153   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.674  -0.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.339  -1.153   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.005  -0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.670  -1.153   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.336  -0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.001  -1.153   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.333  -0.384   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.668  -1.153   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.002  -0.384   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.337  -1.153   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.002   1.158   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.674  -0.384   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.008  -1.158   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   13                                                       
CONECT   12   10                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0037329 (Ethyl 2-decenoate)

COMPND    HMDB0037329
HETATM    1  C1  UNL     1      -4.832  -1.160   0.230  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.886   0.060  -0.638  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.079   1.226  -0.206  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.597   1.050  -0.149  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.067   0.005   0.755  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.537  -0.052   0.787  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.003  -0.352  -0.578  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.462  -0.420  -0.530  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.101  -0.228   0.607  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.563  -0.289   0.690  1.00  0.00           C  
HETATM   11  O1  UNL     1       4.194  -0.109   1.760  1.00  0.00           O  
HETATM   12  O2  UNL     1       4.347  -0.553  -0.433  1.00  0.00           O  
HETATM   13  C11 UNL     1       5.768  -0.615  -0.367  1.00  0.00           C  
HETATM   14  C12 UNL     1       6.380   0.661   0.101  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.336  -2.029  -0.264  1.00  0.00           H  
HETATM   16  H2  UNL     1      -5.893  -1.557   0.419  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.471  -0.974   1.262  1.00  0.00           H  
HETATM   18  H4  UNL     1      -5.971   0.395  -0.667  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.684  -0.222  -1.705  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.461   1.667   0.756  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.244   2.077  -0.946  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.194   2.038   0.245  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.156   0.994  -1.178  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.345  -0.992   0.325  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.410   0.136   1.776  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.172   0.919   1.161  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.260  -0.856   1.486  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.258   0.450  -1.307  1.00  0.00           H  
HETATM   29  H15 UNL     1      -0.461  -1.292  -0.989  1.00  0.00           H  
HETATM   30  H16 UNL     1       2.087  -0.626  -1.400  1.00  0.00           H  
HETATM   31  H17 UNL     1       1.588  -0.017   1.533  1.00  0.00           H  
HETATM   32  H18 UNL     1       6.096  -1.498   0.238  1.00  0.00           H  
HETATM   33  H19 UNL     1       6.111  -0.811  -1.405  1.00  0.00           H  
HETATM   34  H20 UNL     1       6.751   0.583   1.143  1.00  0.00           H  
HETATM   35  H21 UNL     1       5.625   1.466  -0.020  1.00  0.00           H  
HETATM   36  H22 UNL     1       7.246   0.925  -0.524  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9    9   30
CONECT    9   10   31
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   32   33
CONECT   14   34   35   36
END
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SMILES for HMDB0037329 (Ethyl 2-decenoate)

CCCCCCC\C=C\C(=O)OCC
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INCHI for HMDB0037329 (Ethyl 2-decenoate)

InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h10-11H,3-9H2,1-2H3/b11-10+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
trans-2-Decenoic acid ethyl esterChEBI
trans-2-Decenoate ethyl esterGenerator
Ethyl 2-decenoic acidGenerator
(e)-Ethyl 2-decenoateHMDB
Ethyl (e)-2-decenoateHMDB
Ethyl ester(2E)-2-decenoic acidHMDB
Ethyl ester(e)-2-decenoic acidHMDB
Ethyl trans-2-decenoateHMDB
FEMA 3641HMDB
Chemical FormulaC12H22O2
Average Molecular Weight198.3019
Monoisotopic Molecular Weight198.161979948
IUPAC Nameethyl (2E)-dec-2-enoate
Traditional Nameethyl (2E)-dec-2-enoate
CAS Registry Number7367-88-6
SMILES
CCCCCCC\C=C\C(=O)OCC
InChI Identifier
InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h10-11H,3-9H2,1-2H3/b11-10+
InChI KeyGNJARWZWODMTDR-ZHACJKMWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point133.00 to 135.00 °C. @ 20.00 mm HgThe Good Scents Company Information System
Water Solubility5.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.863 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.007 g/LALOGPS
logP4.98ALOGPS
logP4.32ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity60.09 m³·mol⁻¹ChemAxon
Polarizability24.61 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+152.19431661259
DarkChem[M-H]-149.90331661259
DeepCCS[M+H]+153.65330932474
DeepCCS[M-H]-150.14830932474
DeepCCS[M-2H]-187.68330932474
DeepCCS[M+Na]+163.05430932474
AllCCS[M+H]+151.932859911
AllCCS[M+H-H2O]+148.232859911
AllCCS[M+NH4]+155.332859911
AllCCS[M+Na]+156.332859911
AllCCS[M-H]-154.132859911
AllCCS[M+Na-2H]-155.532859911
AllCCS[M+HCOO]-157.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.9.28 minutes32390414
Predicted by Siyang on May 30, 202219.6091 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.48 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2506.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid636.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid235.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid406.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid470.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid855.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid785.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)125.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1786.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid563.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1636.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid630.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid448.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate559.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA604.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl 2-decenoateCCCCCCC\C=C\C(=O)OCC1728.4Standard polar33892256
Ethyl 2-decenoateCCCCCCC\C=C\C(=O)OCC1417.4Standard non polar33892256
Ethyl 2-decenoateCCCCCCC\C=C\C(=O)OCC1475.1Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016351
KNApSAcK IDNot Available
Chemspider ID4576425
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5463904
PDB IDNot Available
ChEBI ID87324
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1029361
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.