Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2041670

Structure

InChI Key KIPCKEJKGCXRGA-UHFFFAOYSA-N
Smiles CCC1(O)C(C)(C)C2CCC1(C)C2
InChI
InChI=1S/C12H22O/c1-5-12(13)10(2,3)9-6-7-11(12,4)8-9/h9,13H,5-8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H22O1
Molecular Weight 182.17
AlogP 2.97
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 67952-68-5
NORMAN SUSDAT
PubChem 106997
ChemSpider 96277.0