Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6052372

Structure

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

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H22O1
Molecular Weight 194.17
AlogP 3.9
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 67801-40-5
NORMAN SUSDAT
PubChem 6437273
ChemSpider 4941843.0