Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70995712

Structure

InChI Key GSTVTHMQXVKNQF-UHFFFAOYSA-N
Smiles O=C1C=C(C)C(CCC(=O)C)C(C)(C)C1
InChI
InChI=1/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,12H,5-6,8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H20O2
Molecular Weight 208.15
AlogP 2.92
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 34.14
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 74233-41-3
NORMAN SUSDAT
PubChem 592057