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Showing NP-Card for Allyl 3-cyclohexylpropionate (NP0336941)

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Record Information
Version2.0
Created at2024-09-11 08:31:47 UTC
Updated at2024-09-11 08:31:47 UTC
NP-MRD IDNP0336941
Secondary Accession NumbersNone
Natural Product Identification
Common NameAllyl 3-cyclohexylpropionate
DescriptionAllyl 3-cyclohexylpropionate, also known as 2-propenyl cyclohexanepropanoate or allyl hexahydrophenylpropionate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Allyl 3-cyclohexylpropionate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Allyl 3-cyclohexylpropionate is a sweet, candy, and fruity tasting compound. It was first documented in 2000 (PMID: 11413487). Outside of the human body, (PMID: 16902246) (PMID: 17374880) (PMID: 20044567).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336941 (Allyl 3-cyclohexylpropionate)


  Mrv0541 02241215452D          

 14 14  0  0  0  0            999 V2000
   -5.0679   -4.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7823   -4.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7823   -5.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0679   -5.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3534   -5.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3534   -4.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389   -4.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   -4.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -4.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4955   -4.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -4.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666   -4.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479   -4.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -3.4178    0.0000 O   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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
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3D MOL for NP0336941 (Allyl 3-cyclohexylpropionate)

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3D SDF for NP0336941 (Allyl 3-cyclohexylpropionate)

  Mrv0541 02241215452D          

 14 14  0  0  0  0            999 V2000
   -5.0679   -4.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7823   -4.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7823   -5.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0679   -5.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3534   -5.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3534   -4.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389   -4.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   -4.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -4.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4955   -4.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -4.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666   -4.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479   -4.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -3.4178    0.0000 O   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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0336941

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C=CCOC(=O)CCC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2,11H,1,3-10H2

> <INCHI_KEY>
TWXUTZNBHUWMKJ-UHFFFAOYSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.286

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.483244899779287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
prop-2-en-1-yl 3-cyclohexylpropanoate

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
3.4004705306666656

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.043433108325492

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.95380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allyl cyclohexylpropionate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336941 (Allyl 3-cyclohexylpropionate)
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PDB for NP0336941 (Allyl 3-cyclohexylpropionate)
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      -9.460  -7.920   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.794  -8.690   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.794 -10.230   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.460 -11.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.126 -10.230   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.126  -8.690   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.793  -7.920   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.459  -8.690   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.125  -7.920   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.792  -8.690   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.458  -7.920   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.124  -8.690   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.209  -7.920   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.125  -6.380   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    9                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0336941 (Allyl 3-cyclohexylpropionate)
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SMILES for NP0336941 (Allyl 3-cyclohexylpropionate)
C=CCOC(=O)CCC1CCCCC1
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INCHI for NP0336941 (Allyl 3-cyclohexylpropionate)
InChI=1S/C12H20O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2,11H,1,3-10H2
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Synonyms
ValueSource
2-Propenyl 3-cyclohexylpropanoateKegg
2-Propenyl 3-cyclohexylpropanoic acidGenerator
Allyl 3-cyclohexylpropionic acidGenerator
2-Propenyl cyclohexanepropanoateHMDB
3-Allylcyclohexyl propionateHMDB
Allyl 3-cyclohexylpropanoateHMDB
Allyl beta-cyclohexylpropionateHMDB
Allyl cyclohexanepropionateHMDB
Allyl cyclohexylpropanoateHMDB
Allyl cyclohexylpropionateHMDB
Allyl hexahydrophenylpropionateHMDB
AnanolideHMDB
FEMA 2026HMDB
Chemical FormulaC12H20O2
Average Mass196.2860 Da
Monoisotopic Mass196.14633 Da
IUPAC Nameprop-2-en-1-yl 3-cyclohexylpropanoate
Traditional Nameallyl cyclohexylpropionate
CAS Registry NumberNot Available
SMILES
C=CCOC(=O)CCC1CCCCC1
InChI Identifier
InChI=1S/C12H20O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2,11H,1,3-10H2
InChI KeyTWXUTZNBHUWMKJ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
    • 

  • 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 FrameworkAliphatic homomonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.14ALOGPS
logP3.4ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity56.95 m³·mol⁻¹ChemAxon
Polarizability23.48 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040206  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019918  
KNApSAcK IDNot Available
Chemspider ID16654  
KEGG Compound IDC12306  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17617  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
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  ]