Showing NP-Card for Ethyl 2-decenoate (NP0048726)

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Record Information
Version2.0
Created at2022-03-17 21:01:13 UTC
Updated at2022-03-17 21:01:13 UTC
NP-MRD IDNP0048726
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyl 2-decenoate
DescriptionEthyl 2-decenoate, also known as fema 3641, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl 2-decenoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Ethyl 2-decenoate is an apple, fruity, and green tasting compound. Outside of the human body, Ethyl 2-decenoate has been detected, but not quantified in, pears. This could make ethyl 2-decenoate a potential biomarker for the consumption of these foods. A fatty acid ethyl ester obtained by the formal condensation of trans-2-decenoic acid with ethanol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048726 (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
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3D MOL for NP0048726 (Ethyl 2-decenoate)

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3D SDF for NP0048726 (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>
NP0048726

> <DATABASE_NAME>
NP-MRD

> <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

$$$$

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3D-SDF for NP0048726 (Ethyl 2-decenoate)
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PDB for NP0048726 (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 NP0048726 (Ethyl 2-decenoate)
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SMILES for NP0048726 (Ethyl 2-decenoate)
CCCCCCC\C=C\C(=O)OCC
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INCHI for NP0048726 (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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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 Mass198.3019 Da
Monoisotopic Mass198.16198 Da
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
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Pyrus communisFooDB
    • D. E. Heinz and W. C. Jennings. Volatile components of Bartlett Pear. V. Journal of Food Sci., 19...
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
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
logP4.98ALOGPS
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
HMDB IDHMDB0037329  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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  
Good Scents IDNot Available
References
General References