Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QXV7P275TL
EPA CompTox DTXSID90217761

Structure

InChI Key CZQIKCBGQZBANA-UHFFFAOYSA-N
Smiles CC1=C(CCC=C)C(C)(C)CCC1=O
InChI
InChI=1S/C13H20O/c1-5-6-7-11-10(2)12(14)8-9-13(11,3)4/h5H,1,6-9H2,2-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H20O1
Molecular Weight 192.15
AlogP 3.66
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 67401-27-8
NORMAN SUSDAT
FDA SRS QXV7P275TL
PubChem 105426
ChemSpider 95079.0