Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3051755

Structure

InChI Key JTVKFAPEIBMMHX-UHFFFAOYSA-N
Smiles CC(CCO)C1CCC(=CC1)C
InChI
InChI=1S/C11H20O/c1-9-3-5-11(6-4-9)10(2)7-8-12/h3,10-12H,4-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H20O1
Molecular Weight 168.15
AlogP 2.75
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 20.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 15760-18-6
NORMAN SUSDAT
PubChem 85903
ChemSpider 77488.0