Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60867530

Structure

InChI Key OXVQPTPRLXNTPZ-UHFFFAOYSA-N
Smiles CC1CC(C)CC(COC(C)=O)C1
InChI
InChI=1S/C11H20O2/c1-8-4-9(2)6-11(5-8)7-13-10(3)12/h8-9,11H,4-7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H20O2
Molecular Weight 184.15
AlogP 2.62
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 68213-86-5
NORMAN SUSDAT
PubChem 109223
ChemSpider 98212.0