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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:34:31 UTC

Update Date

2023-02-21 17:26:28 UTC

HMDB ID

HMDB0038291

Secondary Accession Numbers

HMDB38291

Metabolite Identification

Common Name

2-Propenyl cyclohexanebutanoate

Description

2-Propenyl cyclohexanebutanoate 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 2-Propenyl cyclohexanebutanoate.

Structure

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

HMDB0038291
     RDKit          3D
2-Propenyl cyclohexanebutanoate
 37 37  0  0  0  0  0  0  0  0999 V2000
    6.7004    0.4016    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -0.1353    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941    0.6436    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3517    0.0051   -0.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040    0.5067   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    1.5740    0.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1081   -0.1288   -1.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    0.5717   -1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9809    0.7437   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164   -0.4998    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247   -0.0884    1.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580    0.4899    1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579   -0.5529    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286   -0.9025   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338   -1.4199   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6024   -0.1740    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7295    1.4138   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -1.1575    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115    0.6608    1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739    1.6946    0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129   -0.1568   -2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -1.1922   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    1.5632   -1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088    0.0193   -2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765    1.3946    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385    1.3071   -0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546   -1.0702    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708   -1.0224    2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    0.6573    2.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819    0.6593    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5028    1.4464    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5246   -1.4016    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3223   -0.0862    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872   -1.7490   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211   -0.0216   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899   -1.6052   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243   -2.3883    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  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 10  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
M  END


  Mrv0541 05061310212D          

 15 15  0  0  0  0            999 V2000
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038291

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CCOC(=O)CCCC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H22O2/c1-2-11-15-13(14)10-6-9-12-7-4-3-5-8-12/h2,12H,1,3-11H2

> <INCHI_KEY>
SIIAEMSHVLJRHI-UHFFFAOYSA-N

> <FORMULA>
C13H22O2

> <MOLECULAR_WEIGHT>
210.3126

> <EXACT_MASS>
210.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.522587277480405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
prop-2-en-1-yl 4-cyclohexylbutanoate

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
3.8450391956666663

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.043325868867107

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
61.55480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prop-2-en-1-yl 4-cyclohexylbutanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0038291
     RDKit          3D
2-Propenyl cyclohexanebutanoate
 37 37  0  0  0  0  0  0  0  0999 V2000
    6.7004    0.4016    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -0.1353    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941    0.6436    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3517    0.0051   -0.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040    0.5067   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    1.5740    0.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1081   -0.1288   -1.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    0.5717   -1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9809    0.7437   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164   -0.4998    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247   -0.0884    1.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580    0.4899    1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579   -0.5529    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286   -0.9025   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338   -1.4199   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6024   -0.1740    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7295    1.4138   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -1.1575    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115    0.6608    1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739    1.6946    0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129   -0.1568   -2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -1.1922   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    1.5632   -1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088    0.0193   -2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765    1.3946    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385    1.3071   -0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546   -1.0702    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708   -1.0224    2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    0.6573    2.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819    0.6593    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5028    1.4464    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5246   -1.4016    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3223   -0.0862    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872   -1.7490   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211   -0.0216   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899   -1.6052   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243   -2.3883    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  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 10  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  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       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.005   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   11                                                       
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3    8                                                       
CONECT    6    9   10                                                       
CONECT    7    4   12                                                       
CONECT    8    5   12                                                       
CONECT    9    6   12                                                       
CONECT   10    6   13                                                       
CONECT   11    2   15                                                       
CONECT   12    7    8    9                                                  
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0038291
HETATM    1  C1  UNL     1       6.700   0.402   0.293  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.558  -0.135   0.661  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.294   0.644   0.600  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.352   0.005  -0.274  1.00  0.00           O  
HETATM    5  C4  UNL     1       2.104   0.507  -0.516  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.785   1.574   0.061  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.108  -0.129  -1.413  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.179   0.572  -1.502  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.981   0.744  -0.291  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.416  -0.500   0.415  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.225  -0.088   1.627  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.558   0.490   1.307  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.358  -0.553   0.561  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.629  -0.902  -0.689  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.234  -1.420  -0.446  1.00  0.00           C  
HETATM   16  H1  UNL     1       7.602  -0.174   0.343  1.00  0.00           H  
HETATM   17  H2  UNL     1       6.729   1.414  -0.057  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.517  -1.158   1.016  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.812   0.661   1.599  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.474   1.695   0.313  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.613  -0.157  -2.425  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.061  -1.192  -1.112  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.004   1.563  -1.999  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.809   0.019  -2.263  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.477   1.395   0.449  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.939   1.307  -0.516  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.555  -1.070   0.854  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.371  -1.022   2.227  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.631   0.657   2.229  1.00  0.00           H  
HETATM   30  H15 UNL     1      -4.082   0.659   2.273  1.00  0.00           H  
HETATM   31  H16 UNL     1      -3.503   1.446   0.780  1.00  0.00           H  
HETATM   32  H17 UNL     1      -4.525  -1.402   1.230  1.00  0.00           H  
HETATM   33  H18 UNL     1      -5.322  -0.086   0.276  1.00  0.00           H  
HETATM   34  H19 UNL     1      -4.187  -1.749  -1.186  1.00  0.00           H  
HETATM   35  H20 UNL     1      -3.621  -0.022  -1.366  1.00  0.00           H  
HETATM   36  H21 UNL     1      -1.790  -1.605  -1.435  1.00  0.00           H  
HETATM   37  H22 UNL     1      -2.324  -2.388   0.062  1.00  0.00           H  
CONECT    1    2    2   16   17
CONECT    2    3   18
CONECT    3    4   19   20
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   21   22
CONECT    8    9   23   24
CONECT    9   10   25   26
CONECT   10   11   15   27
CONECT   11   12   28   29
CONECT   12   13   30   31
CONECT   13   14   32   33
CONECT   14   15   34   35
CONECT   15   36   37
END

HMDB0038291
     RDKit          3D
2-Propenyl cyclohexanebutanoate
 37 37  0  0  0  0  0  0  0  0999 V2000
    6.7004    0.4016    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -0.1353    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941    0.6436    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3517    0.0051   -0.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040    0.5067   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    1.5740    0.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1081   -0.1288   -1.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    0.5717   -1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9809    0.7437   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164   -0.4998    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247   -0.0884    1.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580    0.4899    1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579   -0.5529    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286   -0.9025   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338   -1.4199   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6024   -0.1740    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7295    1.4138   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -1.1575    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115    0.6608    1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739    1.6946    0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129   -0.1568   -2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -1.1922   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    1.5632   -1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088    0.0193   -2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765    1.3946    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385    1.3071   -0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546   -1.0702    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708   -1.0224    2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    0.6573    2.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819    0.6593    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5028    1.4464    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5246   -1.4016    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3223   -0.0862    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872   -1.7490   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211   -0.0216   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899   -1.6052   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243   -2.3883    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  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 10  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Propenyl cyclohexanebutanoic acid	Generator
2-Propen-1-yl cyclohexanebutyrate	HMDB
Allyl 4-cyclohexylbutyrate	HMDB
Allyl cyclohexanebutyrate	HMDB
Allyl hexahydrophenylbutyrate	HMDB
Cyclohexanebutanoic acid, 2-propen-1-yl ester	HMDB
Cyclohexanebutanoic acid, 2-propenyl ester	HMDB
Cyclohexanebutyric acid, allyl ester	HMDB

Chemical Formula

C₁₃H₂₂O₂

Average Molecular Weight

210.3126

Monoisotopic Molecular Weight

210.161979948

IUPAC Name

prop-2-en-1-yl 4-cyclohexylbutanoate

Traditional Name

prop-2-en-1-yl 4-cyclohexylbutanoate

CAS Registry Number

7493-65-4

SMILES

C=CCOC(=O)CCCC1CCCCC1

InChI Identifier

InChI=1S/C13H22O2/c1-2-11-15-13(14)10-6-9-12-7-4-3-5-8-12/h2,12H,1,3-11H2

InChI Key

SIIAEMSHVLJRHI-UHFFFAOYSA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038291)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038291)

Source

Endogenous

Endogenous (HMDB: HMDB0038291)

Animal

Animal (HMDB: HMDB0038291)

Exogenous

Food

Food (HMDB: HMDB0038291)

Exogenous (HMDB: HMDB0038291)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038291)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038291)

Lipid metabolism pathway (HMDB: HMDB0038291)

Cellular process

Cell signaling (HMDB: HMDB0038291)

Biochemical process

Lipid transport (HMDB: HMDB0038291)

Role

Biological role

Energy source (HMDB: HMDB0038291)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038291)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0038291)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	104.00 °C. @ 1.00 mm Hg	The Good Scents Company Information System
Water Solubility	2.24 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.590 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0031 g/L	ALOGPS
logP	4.61	ALOGPS
logP	3.85	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	61.55 m³·mol⁻¹	ChemAxon
Polarizability	25.52 Å³	ChemAxon
Number of Rings	1	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]+	150.004	31661259
DarkChem	[M-H]-	148.453	31661259
DeepCCS	[M+H]+	153.011	30932474
DeepCCS	[M-H]-	150.172	30932474
DeepCCS	[M-2H]-	186.109	30932474
DeepCCS	[M+Na]+	161.647	30932474
AllCCS	[M+H]+	151.7	32859911
AllCCS	[M+H-H2O]+	148.0	32859911
AllCCS	[M+NH4]+	155.1	32859911
AllCCS	[M+Na]+	156.1	32859911
AllCCS	[M-H]-	155.8	32859911
AllCCS	[M+Na-2H]-	156.7	32859911
AllCCS	[M+HCOO]-	157.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Propenyl cyclohexanebutanoate	C=CCOC(=O)CCCC1CCCCC1	1905.0	Standard polar	33892256
2-Propenyl cyclohexanebutanoate	C=CCOC(=O)CCCC1CCCCC1	1510.7	Standard non polar	33892256
2-Propenyl cyclohexanebutanoate	C=CCOC(=O)CCCC1CCCCC1	1562.7	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 - 2-Propenyl cyclohexanebutanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0036-8900000000-40039cf6be8857a25551	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propenyl cyclohexanebutanoate 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-Propenyl cyclohexanebutanoate 10V, Negative-QTOF	splash10-0pb9-3970000000-80e3102fa65975b2a9a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanebutanoate 20V, Negative-QTOF	splash10-0gb9-2900000000-4cc920e3a395c1bf367e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanebutanoate 40V, Negative-QTOF	splash10-0k9f-9500000000-4fd1efacd2c571191d8b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanebutanoate 10V, Negative-QTOF	splash10-0a4i-0290000000-bcac698767a8e4c5ecf2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanebutanoate 20V, Negative-QTOF	splash10-0a4i-3950000000-ea6f65048631f7c28c8e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanebutanoate 40V, Negative-QTOF	splash10-056u-9000000000-aad114c2aaadc7f5a285	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanebutanoate 10V, Positive-QTOF	splash10-03dl-7980000000-3ee8647c96213febe505	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanebutanoate 20V, Positive-QTOF	splash10-0006-9300000000-56e530a65280870a5868	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanebutanoate 40V, Positive-QTOF	splash10-0006-9100000000-f1bc3c652a31156f5e9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanebutanoate 10V, Positive-QTOF	splash10-08fr-4930000000-db5280cf0c6bd663ef0d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanebutanoate 20V, Positive-QTOF	splash10-000x-9100000000-adfa9248f91935ecbe52	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanebutanoate 40V, Positive-QTOF	splash10-001i-9100000000-131b534ea5e38d5cbfe2	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB017620

KNApSAcK ID

Not Available

Chemspider ID

55334

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61405

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1002551

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 2-Propenyl cyclohexanebutanoate (HMDB0038291)

MOL for HMDB0038291 (2-Propenyl cyclohexanebutanoate)

3D MOL for HMDB0038291 (2-Propenyl cyclohexanebutanoate)

3D SDF for HMDB0038291 (2-Propenyl cyclohexanebutanoate)

3D-SDF for HMDB0038291 (2-Propenyl cyclohexanebutanoate)

PDB for HMDB0038291 (2-Propenyl cyclohexanebutanoate)

3D PDB for HMDB0038291 (2-Propenyl cyclohexanebutanoate)

SMILES for HMDB0038291 (2-Propenyl cyclohexanebutanoate)

INCHI for HMDB0038291 (2-Propenyl cyclohexanebutanoate)

Structure for HMDB0038291 (2-Propenyl cyclohexanebutanoate)

3D Structure for HMDB0038291 (2-Propenyl cyclohexanebutanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra