Keyword(s): Human Metabolites
Molecule Category Free-form
UNII H59KJ98LCC
EPA CompTox DTXSID80168692

Structure

InChI Key GDCQMGYMFGPMCX-UHFFFAOYSA-N
Smiles CCCCC#CC(=O)OCC
InChI
InChI=1S/C9H14O2/c1-3-5-6-7-8-9(10)11-4-2/h3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14O2
Molecular Weight 154.1
AlogP 1.74
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 16930-95-3
NORMAN SUSDAT
FDA SRS H59KJ98LCC
PubChem 85647
ChemSpider 77243.0