Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QX4080DRHK
EPA CompTox DTXSID10866538

Structure

InChI Key FGBSITKWTRVADL-UHFFFAOYSA-N
Smiles CC(C)=CCC(C)(C=C)C=O
InChI
InChI=1S/C10H16O/c1-5-10(4,8-11)7-6-9(2)3/h5-6,8H,1,7H2,2-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H16O1
Molecular Weight 152.12
AlogP 2.73
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 56134-05-5
NORMAN SUSDAT
FDA SRS QX4080DRHK
PubChem 92018
ChemSpider 83082.0