Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60886943

Structure

InChI Key XIKAJEZWVZFXEF-UHFFFAOYSA-N
Smiles O=C(OC)C1C(=O)C(=C(C)C1)CCCCC
InChI
InChI=1/C13H20O3/c1-4-5-6-7-10-9(2)8-11(12(10)14)13(15)16-3/h11H,4-8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H20O3
Molecular Weight 224.14
AlogP 2.65
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 67845-52-7
NORMAN SUSDAT
PubChem 106876