Keyword(s): Human Metabolites
Molecule Category Free-form
UNII HAH2L2R7WR
EPA CompTox DTXSID60195365

Structure

InChI Key YAVJSVDUZGIQPQ-UHFFFAOYSA-N
Smiles CCCCCCCOC(=O)CC(=O)C
InChI
InChI=1S/C11H20O3/c1-3-4-5-6-7-8-14-11(13)9-10(2)12/h3-9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H20O3
Molecular Weight 200.14
AlogP 2.48
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 43.37
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 42598-96-9
NORMAN SUSDAT
FDA SRS HAH2L2R7WR
PubChem 95760
ChemSpider 86443.0