Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9072656

Structure

InChI Key CSVZOOMJWBCXPP-UHFFFAOYSA-N
Smiles CCCCCC/C=C/1CCCCC1=O
InChI
InChI=1S/C13H22O/c1-2-3-4-5-6-9-12-10-7-8-11-13(12)14/h9H,2-8,10-11H2,1H3/b12-9+

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H22O1
Molecular Weight 194.17
AlogP 4.03
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 17.07
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 72927-87-8
NORMAN SUSDAT
PubChem 166356
ChemSpider 100769.0