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Record Information
Version2.0
Created at2022-09-04 14:17:59 UTC
Updated at2022-09-04 14:17:59 UTC
NP-MRD IDNP0196248
Secondary Accession NumbersNone
Natural Product Identification
Common Name(4e)-1-(2,4-dihydroxy-3,5-dimethylphenyl)hex-4-en-1-one
Description79950-82-6 Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. (4e)-1-(2,4-dihydroxy-3,5-dimethylphenyl)hex-4-en-1-one is found in Huperzia serrata and Penicillium chrysogenum. Based on a literature review very few articles have been published on 79950-82-6.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC14H18O3
Average Mass234.2950 Da
Monoisotopic Mass234.12559 Da
IUPAC Name(4E)-1-(2,4-dihydroxy-3,5-dimethylphenyl)hex-4-en-1-one
Traditional Name(4E)-1-(2,4-dihydroxy-3,5-dimethylphenyl)hex-4-en-1-one
CAS Registry NumberNot Available
SMILES
C\C=C\CCC(=O)C1=CC(C)=C(O)C(C)=C1O
InChI Identifier
InChI=1S/C14H18O3/c1-4-5-6-7-12(15)11-8-9(2)13(16)10(3)14(11)17/h4-5,8,16-17H,6-7H2,1-3H3/b5-4+
InChI KeyQQBOFNUXGPKLIK-SNAWJCMRSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Huperzia serrataLOTUS Database
Penicillium chrysogenumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Butyrophenone
  • Xylenol
  • Benzoyl
  • O-cresol
  • P-cresol
  • Resorcinol
  • Aryl alkyl ketone
  • Xylene
  • M-xylene
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP4.27ChemAxon
pKa (Strongest Acidic)8.61ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity70.05 m³·mol⁻¹ChemAxon
Polarizability26.47 ųChemAxon
Number of Rings1ChemAxon
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 ID10289827
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21676140
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]