Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2072964

Structure

InChI Key DTUMUCFHNCPJHZ-UHFFFAOYSA-N
Smiles CC(C)C1CCC(CC1)CC=O
InChI
InChI=1S/C11H20O/c1-9(2)11-5-3-10(4-6-11)7-8-12/h8-11H,3-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H20O1
Molecular Weight 168.15
AlogP 3.04
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 93981-63-6
NORMAN SUSDAT
PubChem 175577
ChemSpider 152966.0