Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7072678

Structure

InChI Key LBOWPISEXWHMQT-UHFFFAOYSA-N
Smiles CCCCCCC#CC(=O)OCC=C
InChI
InChI=1S/C12H18O2/c1-3-5-6-7-8-9-10-12(13)14-11-4-2/h4H,2-3,5-8,11H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18O2
Molecular Weight 194.13
AlogP 2.69
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 72939-63-0
NORMAN SUSDAT
PubChem 166376
ChemSpider 145644.0