Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50867403

Structure

InChI Key PDSPBIIMJJPMBL-UHFFFAOYSA-N
Smiles CC(C)C12CCC(C)(CC1C=O)C=C2
InChI
InChI=1S/C13H20O/c1-10(2)13-6-4-12(3,5-7-13)8-11(13)9-14/h4,6,9-11H,5,7-8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H20O1
Molecular Weight 192.15
AlogP 3.2
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 67920-94-9
NORMAN SUSDAT
PubChem 106964
ChemSpider 96249.0