Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00199246

Structure

InChI Key MSICJOVDFUZPDG-UHFFFAOYSA-N
Smiles CCCCCOC(=O)CCCC(=O)OCCCCC
InChI
InChI=1S/C15H28O4/c1-3-5-7-12-18-14(16)10-9-11-15(17)19-13-8-6-4-2/h3-13H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H28O4
Molecular Weight 272.2
AlogP 3.62
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 52.6
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 51238-95-0
NORMAN SUSDAT
PubChem 3016634
ChemSpider 2284554.0