Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00867291

Structure

InChI Key GWFJURKHPPFFMD-UHFFFAOYSA-N
Smiles CCC(C)COCC(=O)OCC=C
InChI
InChI=1S/C10H18O3/c1-4-6-13-10(11)8-12-7-9(3)5-2/h4,9H,1,5-8H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18O3
Molecular Weight 186.13
AlogP 1.78
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 35.53
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 67634-01-9
NORMAN SUSDAT
PubChem 106730
ChemSpider 96062.0