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Showing NP-Card for Ethyl 4Z-octenoate (NP0049493)

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Record Information
Version2.0
Created at2022-03-17 21:13:25 UTC
Updated at2022-03-17 21:13:25 UTC
NP-MRD IDNP0049493
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyl 4Z-octenoate
DescriptionEthyl 4Z-octenoate, also known as fema 3344, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl 4Z-octenoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Ethyl 4Z-octenoate is a fresh and pineapple tasting compound. Outside of the human body, Ethyl 4Z-octenoate has been detected, but not quantified in, asian pears and fruits. This could make ethyl 4Z-octenoate a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049493 (Ethyl 4Z-octenoate)


  Mrv0541 05061311242D          

 12 11  0  0  0  0            999 V2000
    4.5888   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  4  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
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3D MOL for NP0049493 (Ethyl 4Z-octenoate)

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3D SDF for NP0049493 (Ethyl 4Z-octenoate)

  Mrv0541 05061311242D          

 12 11  0  0  0  0            999 V2000
    4.5888   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  4  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049493

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC\C=C\CCC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6+

> <INCHI_KEY>
WRUZCQAJIHSQPL-VOTSOKGWSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.682718031568996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (4E)-oct-4-enoate

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
2.8408138116666666

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.035535127718511

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
50.90990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (4E)-oct-4-enoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049493 (Ethyl 4Z-octenoate)
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PDB for NP0049493 (Ethyl 4Z-octenoate)
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       8.566  -4.056   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104   0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.232  -3.286   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.232  -1.746   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.898  -0.976   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.898   0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.565   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.231   0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.897   1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.897   2.874   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.564   0.564   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   12                                                       
CONECT    5    3    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                                                            
CONECT   12    4   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0049493 (Ethyl 4Z-octenoate)
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SMILES for NP0049493 (Ethyl 4Z-octenoate)
CCC\C=C\CCC(=O)OCC
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INCHI for NP0049493 (Ethyl 4Z-octenoate)
InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6+
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View in JSmol
Synonyms
ValueSource
Ethyl 4Z-octenoic acidGenerator
( Z)-Ethyl 4-octenoateHMDB
(Z)-Ethyl 4-octenoateHMDB
4-Octenoic acid, ethyl etherHMDB
Ethyl (4Z)-4-octenoateHMDB
Ethyl (Z)-4-octenoateHMDB
Ethyl (Z)-oct-4-enoateHMDB
Ethyl cis-4-octenoateHMDB
Ethyl ester(4Z)-4-octenoic acidHMDB
Ethyl ester(Z)-4-octenoic acidHMDB
FEMA 3344HMDB
Chemical FormulaC10H18O2
Average Mass170.2487 Da
Monoisotopic Mass170.13068 Da
IUPAC Nameethyl (4E)-oct-4-enoate
Traditional Nameethyl (4E)-oct-4-enoate
CAS Registry Number34495-71-1
SMILES
CCC\C=C\CCC(=O)OCC
InChI Identifier
InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6+
InChI KeyWRUZCQAJIHSQPL-VOTSOKGWSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Pyrus pyrifoliaFooDB
    • Gary R. Takeoka, Ron G. Buttery, and Robert A. Flath. Volatile Constituents of Asian Pear (Pyrus ...
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 acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP3.27ALOGPS
logP2.84ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity50.91 m³·mol⁻¹ChemAxon
Polarizability20.68 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039795  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019445  
KNApSAcK IDNot Available
Chemspider ID4509630  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352799  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References