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Showing NP-Card for methyl octa-2,4,6-triynoate (NP0245080)

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Record Information
Version2.0
Created at2022-09-07 06:01:33 UTC
Updated at2022-09-07 06:01:33 UTC
NP-MRD IDNP0245080
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl octa-2,4,6-triynoate
Description2,4,6-Octatriynoic acid, methyl ester belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 2,4,6-Octatriynoic acid, methyl ester is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0245080 (methyl octa-2,4,6-triynoate)


  Mrv1533004251515332D          

 11 10  0  0  0  0            999 V2000
    6.1875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  3  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for NP0245080 (methyl octa-2,4,6-triynoate)

     RDKit          3D

 17 16  0  0  0  0  0  0  0  0999 V2000
    6.0816    0.4126    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344    0.2454    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320    0.0919    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275   -0.1049    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224   -0.2662    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839   -0.4386    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -0.5651    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301   -0.6921    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7754   -1.8161   -0.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0459    0.3765    0.3279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4613    0.3258    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5172    0.0612    1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5104   -0.2474   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.4575   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7868    1.3385    0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8579   -0.4461    1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8958    0.2673   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  8  1  0
  8  9  2  0
  8  7  1  0
  7  6  3  0
  6  5  1  0
  5  4  3  0
  4  3  1  0
  3  2  3  0
  2  1  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
M  END
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3D SDF for NP0245080 (methyl octa-2,4,6-triynoate)


  Mrv1533004251515332D          

 11 10  0  0  0  0            999 V2000
    6.1875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  3  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0245080

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C#CC#CC#CC

> <INCHI_IDENTIFIER>
InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3

> <INCHI_KEY>
CDCWFGFMJOMQLJ-UHFFFAOYSA-N

> <FORMULA>
C9H6O2

> <MOLECULAR_WEIGHT>
146.145

> <EXACT_MASS>
146.036779433

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
16.144777154639645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl octa-2,4,6-triynoate

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.345315205

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.479538569869485

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
43.1807

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl octa-2,4,6-triynoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0245080 (methyl octa-2,4,6-triynoate)

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PDB for NP0245080 (methyl octa-2,4,6-triynoate)
HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      11.550  -1.334   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.010  -1.334   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.240  -0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.010   1.334   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.700  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.160  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.620  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.080  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.540  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
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                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0245080 (methyl octa-2,4,6-triynoate)
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SMILES for NP0245080 (methyl octa-2,4,6-triynoate)
COC(=O)C#CC#CC#CC
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INCHI for NP0245080 (methyl octa-2,4,6-triynoate)
InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3
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Synonyms
ValueSource
2,4,6-Octatriynoate, methyl esterGenerator
Methyl octa-2,4,6-triynoic acidGenerator
Chemical FormulaC9H6O2
Average Mass146.1450 Da
Monoisotopic Mass146.03678 Da
IUPAC Namemethyl octa-2,4,6-triynoate
Traditional Namemethyl octa-2,4,6-triynoate
CAS Registry NumberNot Available
SMILES
COC(=O)C#CC#CC#CC
InChI Identifier
InChI=1S/C9H6O2/c1-3-4-5-6-7-8-9(10)11-2/h1-2H3
InChI KeyCDCWFGFMJOMQLJ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
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
logP3.09ALOGPS
logP2.35ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity43.18 m³·mol⁻¹ChemAxon
Polarizability16.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12051451  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]