Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60916118

Structure

InChI Key UQFBGHSPOHCDIM-UHFFFAOYSA-N
Smiles O=C(C)C(C(=O)C(C)CC=C(C)C)C
InChI
InChI=1/C12H20O2/c1-8(2)6-7-9(3)12(14)10(4)11(5)13/h6,9-10H,7H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H20O2
Molecular Weight 196.15
AlogP 2.77
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 34.14
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 94201-69-1
NORMAN SUSDAT
PubChem 3024001