Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80234407

Structure

InChI Key ZIDAWTMANIWWBB-UHFFFAOYSA-N
Smiles CCC(=O)OCC1CCC(CC1)C(C)(C)C
InChI
InChI=1S/C14H26O2/c1-5-13(15)16-10-11-6-8-12(9-7-11)14(2,3)4/h11-12H,5-10H2,1-4H3/t11-,12+

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H26O2
Molecular Weight 226.19
AlogP 3.79
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 85204-30-4
NORMAN SUSDAT
PubChem 3020539
ChemSpider 2287398.0