Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UT8QT93GZ5
EPA CompTox DTXSID20202281

Structure

InChI Key MPJCIHOJXMCSIM-UHFFFAOYSA-N
Smiles CCOC(=O)C(CCC(C)C)C(=O)OCC
InChI
InChI=1S/C12H22O4/c1-5-15-11(13)10(8-7-9(3)4)12(14)16-6-2/h9-10H,5-8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H22O4
Molecular Weight 230.15
AlogP 2.17
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 52.6
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 5398-08-3
NORMAN SUSDAT
FDA SRS UT8QT93GZ5
PubChem 79384
ChemSpider 71703.0