Showing metabocard for 4,6-Dimethylnonanoic acid (BMDB0002373)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:54:44 UTC
Update Date2020-04-22 15:10:50 UTC
BMDB IDBMDB0002373
Secondary Accession Numbers
  • BMDB02373
Metabolite Identification
Common Name4,6-Dimethylnonanoic acid
Description4,6-Dimethylnonanoic acid, also known as 4,8-dimethyl-nonanoate, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on 4,6-Dimethylnonanoic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4,8-Dimethyl-nonanoic acidChEBI
4,8-Dimethyl-nonanoateGenerator
4,6-DimethylnonanoateGenerator
4,8-DimethylnonanoateHMDB
4,8-Dimethylnonanoic acidHMDB
Chemical FormulaC11H22O2
Average Molecular Weight186.2912
Monoisotopic Molecular Weight186.161979948
IUPAC Name4,8-dimethylnonanoic acid
Traditional Name4,8-dimethylnonanoic acid
CAS Registry Number7540-70-7
SMILES
CC(C)CCCC(C)CCC(O)=O
InChI Identifier
InChI=1S/C11H22O2/c1-9(2)5-4-6-10(3)7-8-11(12)13/h9-10H,4-8H2,1-3H3,(H,12,13)
InChI KeyVZPIUNDOWLDCTC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Methyl-branched fatty acid
  • Branched fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.86ALOGPS
logP3.72ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)5.28ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity53.97 m³·mol⁻¹ChemAxon
Polarizability22.99 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0002373
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022984
KNApSAcK IDNot Available
Chemspider ID12283491
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13628864
PDB IDNot Available
ChEBI ID63864
References
Synthesis ReferenceSvishchuk, A. A.; Nikitenko, V. G. Synthesis of 4,8-dimethylnonanoic acid and some of its derivatives. Ukrainskii Khimicheskii Zhurnal (Russian Edition) (1976), 42(12), 1297-8.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available