Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10885148

Structure

InChI Key JZAUTFKKORTMPS-UHFFFAOYSA-N
Smiles O=CC(C)CC1CC2CCC1C2
InChI
InChI=1/C11H18O/c1-8(7-12)4-11-6-9-2-3-10(11)5-9/h7-11H,2-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H18O
Molecular Weight 166.14
AlogP 2.65
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 20728-03-4
NORMAN SUSDAT
PubChem 89375