Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UCK6O61TJ3
EPA CompTox DTXSID60174973

Structure

InChI Key RSNMTAYSENLHOW-GQCTYLIASA-N
Smiles CC(C)C/C=C/C(=O)C
InChI
InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h4,6-7H,5H2,1-3H3/b6-4+

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14O1
Molecular Weight 126.1
AlogP 2.18
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 20859-10-3
NORMAN SUSDAT
FDA SRS UCK6O61TJ3
PubChem 5462986
ChemSpider 4575736.0