Back to Compounds

Showing Compound 1-(3,4-Dimethoxyphenyl)-4-decen-3-one (FDB012388)

Record Information
Version1.0
Creation date2010-04-08 22:10:08 UTC
Update date2019-11-26 03:06:40 UTC
Primary IDFDB012388
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-(3,4-Dimethoxyphenyl)-4-decen-3-one
Description1-(3,4-Dimethoxyphenyl)-4-decen-3-one belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. 1-(3,4-Dimethoxyphenyl)-4-decen-3-one has been detected, but not quantified in, gingers (Zingiber officinale). This could make 1-(3,4-dimethoxyphenyl)-4-decen-3-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(3,4-Dimethoxyphenyl)-4-decen-3-one.
CAS Number36700-45-5
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
logP4.99ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity87.17 m³·mol⁻¹ChemAxon
Polarizability34.29 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC17H24O3
IUPAC name1-(3,4-dimethoxyphenyl)dec-4-en-3-one
InChI IdentifierInChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3
InChI KeyOQWKEEOHDMUXEO-UHFFFAOYSA-N
Isomeric SMILESCCCCCC=CC(=O)CCC1=CC(OC)=C(O)C=C1
Average Molecular Weight276.3707
Monoisotopic Molecular Weight276.172544634
Classification
Description Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassMethoxybenzenes
Direct ParentDimethoxybenzenes
Alternative Parents
Substituents
  • O-dimethoxybenzene
  • Dimethoxybenzene
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Alkyl aryl ether
  • Acryloyl-group
  • Alpha,beta-unsaturated ketone
  • Enone
  • Ketone
  • Ether
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
SpectraNot Available
ChemSpider ID4445106
ChEMBL IDCHEMBL25948
KEGG Compound IDC10494
Pubchem Compound ID5281794
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31463
CRC / DFC (Dictionary of Food Compounds) IDHBF68-C:HGS29-N
EAFUS IDNot Available
Dr. Duke IDMETHYL-6-SHOGOAL
BIGG IDNot Available
KNApSAcK IDC00035688
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.