Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3072874

Structure

InChI Key TWJFINAHYOYYOB-UHFFFAOYSA-N
Smiles CC(C)C(=O)C(C)(C)CC=C(/C)C=C
InChI
InChI=1S/C13H22O/c1-7-11(4)8-9-13(5,6)12(14)10(2)3/h7-8,10H,1,9H2,2-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H22O1
Molecular Weight 194.17
AlogP 3.76
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 81782-89-0
NORMAN SUSDAT
PubChem 6441956
ChemSpider 4946074.0