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Showing metabocard for trans-2-Hexyl-1-cyclopropaneacetic acid (HMDB0031087)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:53 UTC
Update Date2022-03-07 02:52:49 UTC
HMDB IDHMDB0031087
Secondary Accession Numbers
  • HMDB31087
Metabolite Identification
Common Nametrans-2-Hexyl-1-cyclopropaneacetic acid
Descriptiontrans-2-Hexyl-1-cyclopropaneacetic acid, also known as 2-(2-hexylcyclopropyl)acetate, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. Based on a literature review a significant number of articles have been published on trans-2-Hexyl-1-cyclopropaneacetic acid.
Structure
Data?1563862080
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031087 (trans-2-Hexyl-1-cyclopropaneacetic acid)


  Mrv0541 05061305422D          

 13 13  0  0  0  0            999 V2000
    3.3000   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8408   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
M  END
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3D MOL for HMDB0031087 (trans-2-Hexyl-1-cyclopropaneacetic acid)

HMDB0031087
     RDKit          3D
trans-2-Hexyl-1-cyclopropaneacetic acid
 33 33  0  0  0  0  0  0  0  0999 V2000
   -4.2834    0.3243   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1685   -0.0514    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389   -0.3043    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226    0.9466    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909    0.7630    1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311   -0.3299    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253   -0.3765    0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961    0.8713    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491   -0.4276    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344   -0.4942   -1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051   -0.5232   -1.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868    0.5182   -2.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6992   -1.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2712   -0.0147   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916   -0.1186   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191    1.4333   -1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7360   -1.0136    0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6308    0.7293    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -1.1840    0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886   -0.5427    1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3742    1.7274    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728    1.3216   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431    1.7450    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404    0.6015    2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923   -1.3061    0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843   -0.1283   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725   -0.8200    1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666    1.6578   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572    1.2267    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7415   -0.9237    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901    0.3835   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086   -1.4595   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5641   -2.0361   -0.8388 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  2  0
 11 13  1  0
  9  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
M  END
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3D SDF for HMDB0031087 (trans-2-Hexyl-1-cyclopropaneacetic acid)


  Mrv0541 05061305422D          

 13 13  0  0  0  0            999 V2000
    3.3000   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8408   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031087

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC1CC1CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O2/c1-2-3-4-5-6-9-7-10(9)8-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)

> <INCHI_KEY>
DSMAUFFXECFFMC-UHFFFAOYSA-N

> <FORMULA>
C11H20O2

> <MOLECULAR_WEIGHT>
184.2753

> <EXACT_MASS>
184.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.21000704501836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-hexylcyclopropyl)acetic acid

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.2549144126666656

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8110769535551805

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
52.171600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-hexylcyclopropyl)acetic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031087 (trans-2-Hexyl-1-cyclopropaneacetic acid)

HMDB0031087
     RDKit          3D
trans-2-Hexyl-1-cyclopropaneacetic acid
 33 33  0  0  0  0  0  0  0  0999 V2000
   -4.2834    0.3243   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1685   -0.0514    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389   -0.3043    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226    0.9466    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909    0.7630    1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311   -0.3299    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253   -0.3765    0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961    0.8713    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491   -0.4276    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344   -0.4942   -1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051   -0.5232   -1.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868    0.5182   -2.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6992   -1.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2712   -0.0147   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916   -0.1186   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191    1.4333   -1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7360   -1.0136    0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6308    0.7293    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -1.1840    0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886   -0.5427    1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3742    1.7274    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728    1.3216   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431    1.7450    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404    0.6015    2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923   -1.3061    0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843   -0.1283   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725   -0.8200    1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666    1.6578   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572    1.2267    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7415   -0.9237    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901    0.3835   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086   -1.4595   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5641   -2.0361   -0.8388 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  2  0
 11 13  1  0
  9  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
M  END
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PDB for HMDB0031087 (trans-2-Hexyl-1-cyclopropaneacetic acid)

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       6.160  -1.127   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.827  -1.127   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.161  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.495  -1.127   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.828  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.932   0.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.036  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.162  -1.127   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.702  -1.127   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.036  -3.437   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      18.369  -4.207   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      15.702  -4.207   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    9                                                       
CONECT    7    9   10                                                       
CONECT    8   10   11                                                       
CONECT    9    6    7   10                                                  
CONECT   10    7    8    9                                                  
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0031087 (trans-2-Hexyl-1-cyclopropaneacetic acid)

COMPND    HMDB0031087
HETATM    1  C1  UNL     1      -4.283   0.324  -0.940  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.168  -0.051   0.518  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.739  -0.304   0.893  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.923   0.947   0.648  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.491   0.763   1.027  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.231  -0.330   0.290  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.625  -0.376   0.826  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.496   0.871   0.696  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.849  -0.428   0.045  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.934  -0.494  -1.443  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.405  -0.523  -1.795  1.00  0.00           C  
HETATM   12  O1  UNL     1       4.987   0.518  -2.177  1.00  0.00           O  
HETATM   13  O2  UNL     1       5.135  -1.699  -1.699  1.00  0.00           O  
HETATM   14  H1  UNL     1      -5.271  -0.015  -1.343  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.492  -0.119  -1.551  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.219   1.433  -1.013  1.00  0.00           H  
HETATM   17  H4  UNL     1      -4.736  -1.014   0.638  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.631   0.729   1.172  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.370  -1.184   0.327  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.689  -0.543   1.980  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.374   1.727   1.322  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.073   1.322  -0.385  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.043   1.745   0.848  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.440   0.602   2.125  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.292  -1.306   0.378  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.284  -0.128  -0.804  1.00  0.00           H  
HETATM   27  H14 UNL     1       1.672  -0.820   1.867  1.00  0.00           H  
HETATM   28  H15 UNL     1       2.167   1.658  -0.005  1.00  0.00           H  
HETATM   29  H16 UNL     1       3.057   1.227   1.590  1.00  0.00           H  
HETATM   30  H17 UNL     1       3.741  -0.924   0.551  1.00  0.00           H  
HETATM   31  H18 UNL     1       2.490   0.384  -1.965  1.00  0.00           H  
HETATM   32  H19 UNL     1       2.509  -1.460  -1.782  1.00  0.00           H  
HETATM   33  H20 UNL     1       5.564  -2.036  -0.839  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8    9   27
CONECT    8    9   28   29
CONECT    9   10   30
CONECT   10   11   31   32
CONECT   11   12   12   13
CONECT   13   33
END
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SMILES for HMDB0031087 (trans-2-Hexyl-1-cyclopropaneacetic acid)

CCCCCCC1CC1CC(O)=O
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INCHI for HMDB0031087 (trans-2-Hexyl-1-cyclopropaneacetic acid)

InChI=1S/C11H20O2/c1-2-3-4-5-6-9-7-10(9)8-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
trans-2-Hexyl-1-cyclopropaneacetateGenerator
2-(2-Hexylcyclopropyl)acetateHMDB
Chemical FormulaC11H20O2
Average Molecular Weight184.2753
Monoisotopic Molecular Weight184.146329884
IUPAC Name2-(2-hexylcyclopropyl)acetic acid
Traditional Name(2-hexylcyclopropyl)acetic acid
CAS Registry NumberNot Available
SMILES
CCCCCCC1CC1CC(O)=O
InChI Identifier
InChI=1S/C11H20O2/c1-2-3-4-5-6-9-7-10(9)8-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)
InChI KeyDSMAUFFXECFFMC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acids
Direct ParentCarboxylic acids
Alternative Parents
Substituents
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.069 g/LALOGPS
logP3.88ALOGPS
logP3.25ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)4.81ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity52.17 m³·mol⁻¹ChemAxon
Polarizability22.21 ųChemAxon
Number of Rings1ChemAxon
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]+144.03231661259
DarkChem[M-H]-141.8731661259
DeepCCS[M+H]+143.18530932474
DeepCCS[M-H]-139.24730932474
DeepCCS[M-2H]-176.61730932474
DeepCCS[M+Na]+152.02830932474
AllCCS[M+H]+145.232859911
AllCCS[M+H-H2O]+141.332859911
AllCCS[M+NH4]+148.832859911
AllCCS[M+Na]+149.832859911
AllCCS[M-H]-149.432859911
AllCCS[M+Na-2H]-150.532859911
AllCCS[M+HCOO]-151.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
trans-2-Hexyl-1-cyclopropaneacetic acidCCCCCCC1CC1CC(O)=O2413.8Standard polar33892256
trans-2-Hexyl-1-cyclopropaneacetic acidCCCCCCC1CC1CC(O)=O1423.9Standard non polar33892256
trans-2-Hexyl-1-cyclopropaneacetic acidCCCCCCC1CC1CC(O)=O1475.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
trans-2-Hexyl-1-cyclopropaneacetic acid,1TMS,isomer #1CCCCCCC1CC1CC(=O)O[Si](C)(C)C1503.6Semi standard non polar33892256
trans-2-Hexyl-1-cyclopropaneacetic acid,1TBDMS,isomer #1CCCCCCC1CC1CC(=O)O[Si](C)(C)C(C)(C)C1724.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - trans-2-Hexyl-1-cyclopropaneacetic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-006t-9200000000-b3d16f4d9c19af5ea3492017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - trans-2-Hexyl-1-cyclopropaneacetic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00tu-9510000000-4ffb0e3a97eb0f543ece2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - trans-2-Hexyl-1-cyclopropaneacetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Hexyl-1-cyclopropaneacetic acid 10V, Positive-QTOFsplash10-00kr-1900000000-89fd4f689168c174d6702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Hexyl-1-cyclopropaneacetic acid 20V, Positive-QTOFsplash10-000i-8900000000-354b9cb22439ccb9556b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Hexyl-1-cyclopropaneacetic acid 40V, Positive-QTOFsplash10-05mo-9000000000-8aff82bbf6595de7dfc22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Hexyl-1-cyclopropaneacetic acid 10V, Negative-QTOFsplash10-001r-0900000000-f967b93aefda76002dd12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Hexyl-1-cyclopropaneacetic acid 20V, Negative-QTOFsplash10-001r-2900000000-82440b918e2eb0f263992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Hexyl-1-cyclopropaneacetic acid 40V, Negative-QTOFsplash10-0a4i-9400000000-8f57b017ff54d93fd8f12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Hexyl-1-cyclopropaneacetic acid 10V, Negative-QTOFsplash10-001i-0900000000-c22e811b1d9249118f552021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Hexyl-1-cyclopropaneacetic acid 20V, Negative-QTOFsplash10-001i-1900000000-7993bf46b1ab9ac0e20b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Hexyl-1-cyclopropaneacetic acid 40V, Negative-QTOFsplash10-0006-9200000000-8a026ca01e8f2b9479f32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Hexyl-1-cyclopropaneacetic acid 10V, Positive-QTOFsplash10-05al-9400000000-08eb3ccb405a4c3fd2792021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Hexyl-1-cyclopropaneacetic acid 20V, Positive-QTOFsplash10-052f-9000000000-cc53883b732458839d2c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Hexyl-1-cyclopropaneacetic acid 40V, Positive-QTOFsplash10-052f-9000000000-79ac06a147aa7e806c2f2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB003092
KNApSAcK IDNot Available
Chemspider ID473227
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound543595
PDB IDNot Available
ChEBI ID171836
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .