Keyword(s): Human Metabolites
Molecule Category Free-form
UNII F7GX41R904
EPA CompTox DTXSID00866320

Structure

InChI Key BDBGKYIBDXAVMX-UHFFFAOYSA-N
Smiles CCOC(=O)C(C)CC=C
InChI
InChI=1S/C8H14O2/c1-4-6-7(3)8(9)10-5-2/h4,7H,1,5-6H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14O2
Molecular Weight 142.1
AlogP 1.76
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 53399-81-8
NORMAN SUSDAT
FDA SRS F7GX41R904
PubChem 62024
ChemSpider 55870.0