Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2E33CP3MKW
EPA CompTox DTXSID30214754

Structure

InChI Key JYCRKSLWSLBYLT-UHFFFAOYSA-N
Smiles CCCCCOC(=O)CCC(=O)OCCCCC
InChI
InChI=1S/C14H26O4/c1-3-5-7-11-17-13(15)9-10-14(16)18-12-8-6-4-2/h3-12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H26O4
Molecular Weight 258.18
AlogP 3.23
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 52.6
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 645-69-2
NORMAN SUSDAT
FDA SRS 2E33CP3MKW
PubChem 69528
ChemSpider 62732.0