Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7052363

Structure

InChI Key UBKMAHYFGPIVKA-UHFFFAOYSA-N
Smiles CC1CC(COC(C)=O)CC(=C1)C
InChI
InChI=1S/C11H18O2/c1-8-4-9(2)6-11(5-8)7-13-10(3)12/h4,8,11H,5-7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H18O2
Molecular Weight 182.13
AlogP 2.54
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 67634-25-7
NORMAN SUSDAT
PubChem 106748
ChemSpider 96080.0