Showing NP-Card for Methyl (E)-2-nonenoate (NP0337403)

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Record Information
Version2.0
Created at2024-09-11 10:42:01 UTC
Updated at2024-09-11 10:42:01 UTC
NP-MRD IDNP0337403
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethyl (E)-2-nonenoate
DescriptionMethyl 2-nonenoate, also known as fema 2725 or neofolione, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Methyl 2-nonenoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Methyl 2-nonenoate is a sweet, fruity, and green tasting compound. Outside of the human body,.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337403 (Methyl (E)-2-nonenoate)

  Mrv0541 05061311412D          

 12 11  0  0  0  0            999 V2000
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  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  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
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3D MOL for NP0337403 (Methyl (E)-2-nonenoate)

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3D SDF for NP0337403 (Methyl (E)-2-nonenoate)
  Mrv0541 05061311412D          

 12 11  0  0  0  0            999 V2000
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  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  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337403

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC\C=C/C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h8-9H,3-7H2,1-2H3/b9-8-

> <INCHI_KEY>
ZWNPUELCBZVMDA-HJWRWDBZSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.852467320964042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2Z)-non-2-enoate

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
3.521653001666667

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.783943682871223

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
50.739000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2Z)-non-2-enoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337403 (Methyl (E)-2-nonenoate)
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PDB for NP0337403 (Methyl (E)-2-nonenoate)
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       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.956   1.183   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288  -3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.622  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.622  -1.127   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.288  -0.357   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      13.956  -0.357   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   12                                                            
CONECT    3    1    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                                                            
CONECT   12    2   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0337403 (Methyl (E)-2-nonenoate)
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SMILES for NP0337403 (Methyl (E)-2-nonenoate)
CCCCCC\C=C/C(=O)OC
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INCHI for NP0337403 (Methyl (E)-2-nonenoate)
InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h8-9H,3-7H2,1-2H3/b9-8-
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Synonyms
ValueSource
Methyl 2-nonenoic acidGenerator
2-Nonenoic acid, methyl esterHMDB
FEMA 2725HMDB
Methyl (2E)-2-nonenoateHMDB
Methyl nonylenateHMDB
METHYL-2-nonenoATEHMDB
NeofolioneHMDB
Methyl (e)-2-nonenoic acidGenerator
Chemical FormulaC10H18O2
Average Mass170.2487 Da
Monoisotopic Mass170.13068 Da
IUPAC Namemethyl (2Z)-non-2-enoate
Traditional Namemethyl (2Z)-non-2-enoate
CAS Registry NumberNot Available
SMILES
CCCCCC\C=C/C(=O)OC
InChI Identifier
InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h8-9H,3-7H2,1-2H3/b9-8-
InChI KeyZWNPUELCBZVMDA-HJWRWDBZSA-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
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Methyl 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
logP3.98ALOGPS
logP3.52ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity50.74 m³·mol⁻¹ChemAxon
Polarizability20.85 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040194  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019906  
KNApSAcK IDNot Available
Chemspider ID4512743  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5357388  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References