Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20954132

Structure

InChI Key IETOGGAMSCXJPG-UHFFFAOYSA-N
Smiles O=C(OCC)CC1CC(C)CC(C)(C)C1
InChI
InChI=1/C13H24O2/c1-5-15-12(14)7-11-6-10(2)8-13(3,4)9-11/h10-11H,5-9H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H24O2
Molecular Weight 212.18
AlogP 3.4
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 32349-98-7
NORMAN SUSDAT
PubChem 122545