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Showing NP-Card for Methyl 9-undecenoate (NP0336003)

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Record Information
Version2.0
Created at2024-09-11 04:16:13 UTC
Updated at2024-09-11 04:16:14 UTC
NP-MRD IDNP0336003
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethyl 9-undecenoate
DescriptionMethyl 9-undecenoate, also known as fema 2750, belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Methyl 9-undecenoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Methyl 9-undecenoate is an earthy, fatty, and floral tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336003 (Methyl 9-undecenoate)


  Mrv0541 10231209072D          

 14 13  0  0  0  0            999 V2000
   -5.9812   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2668   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5523   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779   -3.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635   -5.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
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3D MOL for NP0336003 (Methyl 9-undecenoate)

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3D SDF for NP0336003 (Methyl 9-undecenoate)

  Mrv0541 10231209072D          

 14 13  0  0  0  0            999 V2000
   -5.9812   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2668   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5523   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779   -3.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635   -5.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336003

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCCCCCC\C=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3-4H,5-11H2,1-2H3/b4-3+

> <INCHI_KEY>
RHRCWCJKYPOGNT-ONEGZZNKSA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.3019

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.2486070545056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (9E)-undec-9-enoate

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
3.8177118519999995

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.023980613669104

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
59.9643

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (9E)-undec-9-enoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336003 (Methyl 9-undecenoate)
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PDB for NP0336003 (Methyl 9-undecenoate)
HEADER    PROTEIN                                 23-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-OCT-12         0                                  
HETATM    1  C   UNK     0     -11.165  -8.195   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.831  -7.425   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.498  -8.195   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.164  -7.425   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.830  -8.195   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.497  -7.425   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.163  -8.195   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.829  -7.425   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.496  -8.195   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.838  -7.425   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.172  -8.195   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.505  -7.425   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.172  -9.735   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.839  -8.195   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                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11   14                                                       
CONECT   13   11                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0336003 (Methyl 9-undecenoate)
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SMILES for NP0336003 (Methyl 9-undecenoate)
COC(=O)CCCCCCC\C=C\C
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INCHI for NP0336003 (Methyl 9-undecenoate)
InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3-4H,5-11H2,1-2H3/b4-3+
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Synonyms
ValueSource
Methyl 9-undecenoic acidGenerator
FEMA 2750HMDB
Methyl (9E)-undec-9-enoic acidGenerator
Chemical FormulaC12H22O2
Average Mass198.3019 Da
Monoisotopic Mass198.16198 Da
IUPAC Namemethyl (9E)-undec-9-enoate
Traditional Namemethyl (9E)-undec-9-enoate
CAS Registry NumberNot Available
SMILES
COC(=O)CCCCCCC\C=C\C
InChI Identifier
InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3-4H,5-11H2,1-2H3/b4-3+
InChI KeyRHRCWCJKYPOGNT-ONEGZZNKSA-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 methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid methyl esters  
Alternative Parents
Substituents
  • Fatty acid methyl 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
logP4.81ALOGPS
logP3.82ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity59.96 m³·mol⁻¹ChemAxon
Polarizability25.25 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037305  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016324  
KNApSAcK IDNot Available
Chemspider ID9920329  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11745625  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References