Showing Compound Card for 4-Hydroxy-6-n-pentylbenzofuran (CDB006068)

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Record Information
Version1.0
Created at2020-04-27 17:26:10 UTC
Updated at2021-01-06 19:07:02 UTC
CannabisDB IDCDB006068
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name4-Hydroxy-6-n-pentylbenzofuran
Description4-Hydroxy-6-n-pentylbenzofuran, also known as 6-pentyl-4-Benzofuranol, also known as belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. 4-Benzofuranol, 6-pentyl- is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Benzofuranol, 6-pentyl- is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
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MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC13H16O2
Average Molecular Weight204.27
Monoisotopic Molecular Weight204.115
IUPAC Name6-pentyl-1-benzofuran-4-ol
Traditional Name6-pentyl-1-benzofuran-4-ol
CAS Registry Number56157-25-6
SMILES
CCCCCC1=CC(O)=C2C=COC2=C1
InChI Identifier
InChI=1S/C13H16O2/c1-2-3-4-5-10-8-12(14)11-6-7-15-13(11)9-10/h6-9,14H,2-5H2,1H3
InChI KeyHAJLYUGHDYPYBV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzofurans
Sub ClassNot Available
Direct ParentBenzofurans
Alternative Parents
Substituents
  • Benzofuran
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not 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
logP4.74ALOGPS
logP4.12ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)8.92ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area33.37 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity60.33 m³·mol⁻¹ChemAxon
Polarizability23.77 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID163316
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound187893
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available