Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60885991

Structure

InChI Key WHHAWKIPTSGTNC-UHFFFAOYSA-N
Smiles CC(OC(C)=O)/C=C/C1C(=CCCC1(C)C)C
InChI
InChI=1/C15H24O2/c1-11-7-6-10-15(4,5)14(11)9-8-12(2)17-13(3)16/h7-9,12,14H,6,10H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H24O2
Molecular Weight 236.18
AlogP 3.88
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 52210-18-1
NORMAN SUSDAT
PubChem 5363620
ChemSpider 4515946.0