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Showing NP-Card for Cyclohexyl propionate (NP0337093)

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Record Information
Version2.0
Created at2024-09-11 09:16:02 UTC
Updated at2024-09-11 09:16:02 UTC
NP-MRD IDNP0337093
Secondary Accession NumbersNone
Natural Product Identification
Common NameCyclohexyl propionate
DescriptionCyclohexyl propionate, also known as fema 2354, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Cyclohexyl propionate is an extremely weak basic (essentially neutral) compound (based on its pKa). Cyclohexyl propionate is a sweet, banana, and fruity tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337093 (Cyclohexyl propionate)


  Mrv0541 02241216182D          

 11 11  0  0  0  0            999 V2000
   -0.8118   -3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262   -4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262   -5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118   -5.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973   -5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973   -4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172   -3.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317   -4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461   -3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317   -5.0089    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
  8 11  2  0  0  0  0
M  END
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3D MOL for NP0337093 (Cyclohexyl propionate)

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3D SDF for NP0337093 (Cyclohexyl propionate)

  Mrv0541 02241216182D          

 11 11  0  0  0  0            999 V2000
   -0.8118   -3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262   -4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262   -5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118   -5.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973   -5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973   -4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172   -3.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317   -4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461   -3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317   -5.0089    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
  8 11  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337093

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)OC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-2-9(10)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3

> <INCHI_KEY>
MAMMVUWCKMOLSG-UHFFFAOYSA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.2221

> <EXACT_MASS>
156.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.05837024598697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohexyl propanoate

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.422354720333333

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.038445760998269

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
43.0539

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexane propionic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337093 (Cyclohexyl propionate)
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PDB for NP0337093 (Cyclohexyl propionate)
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      -1.515  -7.040   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.849  -7.810   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.849  -9.350   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.515 -10.120   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.182  -9.350   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.182  -7.810   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.152  -7.040   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.486  -7.810   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.819  -7.040   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.153  -7.810   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.486  -9.350   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   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0337093 (Cyclohexyl propionate)
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SMILES for NP0337093 (Cyclohexyl propionate)
CCC(=O)OC1CCCCC1
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INCHI for NP0337093 (Cyclohexyl propionate)
InChI=1S/C9H16O2/c1-2-9(10)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3
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Synonyms
ValueSource
Cyclohexyl propionic acidGenerator
Cyclohexyl N-propionateHMDB
Cyclohexyl propanoateHMDB
FEMA 2354HMDB
Propanoic acid, cyclohexyl esterHMDB
Propionic acid cyclohexyl esterHMDB
Propionic acid, cyclohexyl esterHMDB
Cyclohexyl propanoic acidGenerator
Chemical FormulaC9H16O2
Average Mass156.2221 Da
Monoisotopic Mass156.11503 Da
IUPAC Namecyclohexyl propanoate
Traditional Namecyclohexane propionic acid
CAS Registry NumberNot Available
SMILES
CCC(=O)OC1CCCCC1
InChI Identifier
InChI=1S/C9H16O2/c1-2-9(10)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3
InChI KeyMAMMVUWCKMOLSG-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 carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassCarboxylic acid derivatives  
Direct ParentCarboxylic acid esters  
Alternative Parents
Substituents
  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
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
logP2.54ALOGPS
logP2.42ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity43.05 m³·mol⁻¹ChemAxon
Polarizability18.06 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036222  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015080  
KNApSAcK IDNot Available
Chemspider ID55305  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61375  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available