Showing NP-Card for Methyl 2-undecynoate (NP0337181)

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Record Information
Version2.0
Created at2024-09-11 09:41:26 UTC
Updated at2024-09-11 09:41:27 UTC
NP-MRD IDNP0337181
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethyl 2-undecynoate
DescriptionMethyl 2-undecynoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Methyl 2-undecynoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Methyl 2-undecynoate is a floral, fruity, and green tasting compound. Outside of the human body,.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337181 (Methyl 2-undecynoate)

  Mrv0541 05061305372D          

 14 13  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.9684    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  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  3  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14  2  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
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3D MOL for NP0337181 (Methyl 2-undecynoate)

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3D SDF for NP0337181 (Methyl 2-undecynoate)
  Mrv0541 05061305372D          

 14 13  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.9684    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  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  3  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14  2  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337181

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC#CC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3-9H2,1-2H3

> <INCHI_KEY>
YPUZOJRRZPRXNV-UHFFFAOYSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.286

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.66978463759766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl undec-2-ynoate

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
4.509607870666667

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.425960636352075

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
58.26090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl undec-2-ynoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337181 (Methyl 2-undecynoate)
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PDB for NP0337181 (Methyl 2-undecynoate)
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       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.601   6.311   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.599   5.541   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.933   6.311   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      18.933   7.851   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      20.267   5.541   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   14                                                            
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                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14    2   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0337181 (Methyl 2-undecynoate)
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SMILES for NP0337181 (Methyl 2-undecynoate)
CCCCCCCCC#CC(=O)OC
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INCHI for NP0337181 (Methyl 2-undecynoate)
InChI=1S/C12H20O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3-9H2,1-2H3
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Synonyms
ValueSource
Methyl 2-undecynoic acidGenerator
2-Undecynoic acid, methyl esterHMDB
FEMA 2751HMDB
Methyl decine carbonateHMDB
Methyl decyne carbonateHMDB
Chemical FormulaC12H20O2
Average Mass196.2860 Da
Monoisotopic Mass196.14633 Da
IUPAC Namemethyl undec-2-ynoate
Traditional Namemethyl undec-2-ynoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCC#CC(=O)OC
InChI Identifier
InChI=1S/C12H20O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3-9H2,1-2H3
InChI KeyYPUZOJRRZPRXNV-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
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Ynoate 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
logP4.66ALOGPS
logP4.51ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity58.26 m³·mol⁻¹ChemAxon
Polarizability24.67 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0030945  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB002921  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61524  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available