Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8072667

Structure

InChI Key JCPGKFSGEPVXMI-UHFFFAOYSA-N
Smiles CC/C=C/CCOC(=O)CC(=O)C
InChI
InChI=1S/C10H16O3/c1-3-4-5-6-7-13-10(12)8-9(2)11/h4-5H,3,6-8H2,1-2H3/b5-4+

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H16O3
Molecular Weight 184.11
AlogP 1.87
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 43.37
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 72928-36-0
NORMAN SUSDAT
PubChem 166367
ChemSpider 4896615.0