Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4072655

Structure

InChI Key FOTNXVZRWMBVGZ-UHFFFAOYSA-N
Smiles CCCCCCC/C=C/1CCCCC1=O
InChI
InChI=1S/C14H24O/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)15/h10H,2-9,11-12H2,1H3/b13-10+

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H24O1
Molecular Weight 208.18
AlogP 4.42
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 17.07
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 72927-86-7
NORMAN SUSDAT
PubChem 166355
ChemSpider 4945538.0