Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4072445

Structure

InChI Key CQCCAGSSRPAZNY-UHFFFAOYSA-N
Smiles CC1=C(CC(C)=C(/C)C=O)C(C)(C)CCC1
InChI
InChI=1S/C15H24O/c1-11-7-6-8-15(4,5)14(11)9-12(2)13(3)10-16/h10H,6-9H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H24O1
Molecular Weight 220.18
AlogP 4.44
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 71850-78-7
NORMAN SUSDAT
PubChem 3037056
ChemSpider 2300901.0