Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10172348

Structure

InChI Key IATZLNCRIIUXJM-UHFFFAOYSA-N
Smiles CCCCC#CC(=O)OC
InChI
InChI=1S/C8H12O2/c1-3-4-5-6-7-8(9)10-2/h3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12O2
Molecular Weight 140.08
AlogP 1.35
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 18937-78-5
NORMAN SUSDAT
PubChem 87859
ChemSpider 79266.0