Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Q5O8U05965
EPA CompTox DTXSID1022219

Structure

InChI Key BVOSSZSHBZQJOI-UHFFFAOYSA-N
Smiles CCCC(O)C=C
InChI
InChI=1S/C6H12O/c1-3-5-6(7)4-2/h4,6-7H,2-3,5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12O1
Molecular Weight 100.09
AlogP 1.33
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 20.23
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 4798-44-1
NORMAN SUSDAT
FDA SRS Q5O8U05965
PubChem 20928
ChemSpider 19689.0