Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90859600

Structure

InChI Key GEWDNTWNSAZUDX-SNAWJCMRSA-N
Smiles CC/C=C/CC1C(CCC1=O)CC(=O)OC
InChI
InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4+

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H20O3
Molecular Weight 224.14
AlogP 2.5
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 43.37
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 39924-52-2
NORMAN SUSDAT
PubChem 5367719
ChemSpider 4519204.0