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Record Information
Version2.0
Created at2022-09-06 22:30:01 UTC
Updated at2022-09-06 22:30:01 UTC
NP-MRD IDNP0239002
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,10-dimethyl deca-2,8-dien-4,6-diynedioate
Description1,10-Dimethyl deca-2,8-dien-4,6-diynedioate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 1,10-dimethyl deca-2,8-dien-4,6-diynedioate is found in Lepista diemii. 1,10-Dimethyl deca-2,8-dien-4,6-diynedioate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
1,10-Dimethyl deca-2,8-dien-4,6-diynedioic acidGenerator
Chemical FormulaC12H10O4
Average Mass218.2080 Da
Monoisotopic Mass218.05791 Da
IUPAC Name1,10-dimethyl deca-2,8-dien-4,6-diynedioate
Traditional Name1,10-dimethyl deca-2,8-dien-4,6-diynedioate
CAS Registry NumberNot Available
SMILES
COC(=O)C=CC#CC#CC=CC(=O)OC
InChI Identifier
InChI=1S/C12H10O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h7-10H,1-2H3
InChI KeyVFFGIPFZEMUIIP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Lepista diemiiLOTUS Database
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
  • Dicarboxylic acid or derivatives
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Methyl ester
  • Carboxylic acid ester
  • 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
logP2.51ALOGPS
logP2.19ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-6.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity61.59 m³·mol⁻¹ChemAxon
Polarizability23.5 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
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 Compound71438337
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]