Showing Compound Card for 4-Acetyl-3-ethylpyridine (CDB005962)

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Record Information
Version1.0
Created at2020-04-27 17:15:06 UTC
Updated at2021-01-06 19:06:59 UTC
CannabisDB IDCDB005962
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name4-Acetyl-3-ethylpyridine
Description4-Acetyl-3-ethylpyridine belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 4-Acetyl-3-ethylpyridine is a strongly basic compound (based on its pKa). 4-Acetyl-3-ethylpyridine 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 FormulaC9H11NO
Average Molecular Weight149.19
Monoisotopic Molecular Weight149.0841
IUPAC Name1-(3-ethylpyridin-4-yl)ethan-1-one
Traditional Name1-(3-ethylpyridin-4-yl)ethanone
CAS Registry Number37978-19-1
SMILES
CCC1=C(C=CN=C1)C(C)=O
InChI Identifier
InChI=1S/C9H11NO/c1-3-8-6-10-5-4-9(8)7(2)11/h4-6H,3H2,1-2H3
InChI KeyDASXLYSUTRIHGW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP1.24ALOGPS
logP1.27ChemAxon
logS-0.76ALOGPS
pKa (Strongest Acidic)15.9ChemAxon
pKa (Strongest Basic)3.57ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.96 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.95 m³·mol⁻¹ChemAxon
Polarizability16.24 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 ID10488521
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14863277
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available