Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9065362

Structure

InChI Key LLCMOZBDJDCWLT-UHFFFAOYSA-N
Smiles CC(=O)C1=C(C)CC(C)(C)C1(C)C
InChI
InChI=1S/C12H20O/c1-8-7-11(3,4)12(5,6)10(8)9(2)13/h7H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H20O1
Molecular Weight 180.15
AlogP 3.35
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 13144-88-2
NORMAN SUSDAT
PubChem 83177
ChemSpider 75044.0