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Showing NP-Card for Ethyl 10-undecenoate (NP0337256)

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Record Information
Version2.0
Created at2024-09-11 10:02:49 UTC
Updated at2024-09-11 10:02:49 UTC
NP-MRD IDNP0337256
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyl 10-undecenoate
DescriptionEthyl 10-undecenoate, also known as fema 2461, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl 10-undecenoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Ethyl 10-undecenoate is a clean, cognac, and creamy tasting compound. Outside of the human body, Ethyl 10-undecenoate has been detected, but not quantified in, alcoholic beverages. This could make ethyl 10-undecenoate a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337256 (Ethyl 10-undecenoate)


  Mrv0541 05061307422D          

 15 14  0  0  0  0            999 V2000
    4.3461   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  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  1  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  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15  4  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
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3D MOL for NP0337256 (Ethyl 10-undecenoate)

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3D SDF for NP0337256 (Ethyl 10-undecenoate)

  Mrv0541 05061307422D          

 15 14  0  0  0  0            999 V2000
    4.3461   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  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  1  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  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15  4  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337256

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H24O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3H,1,4-12H2,2H3

> <INCHI_KEY>
FXNFFCMITPHEIT-UHFFFAOYSA-N

> <FORMULA>
C13H24O2

> <MOLECULAR_WEIGHT>
212.3285

> <EXACT_MASS>
212.177630012

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.053284418827765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl undec-10-enoate

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
4.232453477

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.03212333701774

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
63.6404

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl undec-10-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337256 (Ethyl 10-undecenoate)
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PDB for NP0337256 (Ethyl 10-undecenoate)
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       8.113  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.451  -4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.446  -4.565   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.117  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.780  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.114  -4.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.447  -5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.781  -4.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.115  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.448  -4.565   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.782  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.116  -4.565   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.449  -5.335   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      21.449  -6.875   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      22.783  -4.565   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   15                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15    4   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

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3D PDB for NP0337256 (Ethyl 10-undecenoate)
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SMILES for NP0337256 (Ethyl 10-undecenoate)
CCOC(=O)CCCCCCCCC=C
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INCHI for NP0337256 (Ethyl 10-undecenoate)
InChI=1S/C13H24O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3H,1,4-12H2,2H3
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Synonyms
ValueSource
Ethyl 10-undecenoic acidGenerator
10-Undecenoic acid, ethyl esterHMDB
Ethyl 10-hendecenoateHMDB
Ethyl 10-undecylenateHMDB
Ethyl undec-10-enoateHMDB
Ethyl undecenoateHMDB
Ethyl undecylenateHMDB
FEMA 2461HMDB
Undecenoic acid, ethyl esterHMDB
Chemical FormulaC13H24O2
Average Mass212.3285 Da
Monoisotopic Mass212.17763 Da
IUPAC Nameethyl undec-10-enoate
Traditional Nameethyl undec-10-enoate
CAS Registry NumberNot Available
SMILES
CCOC(=O)CCCCCCCCC=C
InChI Identifier
InChI=1S/C13H24O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3H,1,4-12H2,2H3
InChI KeyFXNFFCMITPHEIT-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 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
logP4.86ALOGPS
logP4.23ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity63.64 m³·mol⁻¹ChemAxon
Polarizability27.05 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034286  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012624  
KNApSAcK IDNot Available
Chemspider ID12206  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12729  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References