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

Structure

InChI Key KLQCEQLRGRMLBI-UHFFFAOYSA-N
Smiles CC(C)COC(=O)CC1CO1
InChI
InChI=1S/C8H14O3/c1-6(2)4-11-8(9)3-7-5-10-7/h6-7H,3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14O3
Molecular Weight 158.09
AlogP 0.97
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 38.83
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 100181-71-3
NORMAN SUSDAT
PubChem 5463767
ChemSpider 4576336.0