Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 43UZ9L4K8Q
EPA CompTox DTXSID40174618

Structure

InChI Key XAHVPYNDLCTDTE-UHFFFAOYSA-N
Smiles CCCCCOC(=O)C(=O)OCCCCC
InChI
InChI=1S/C12H22O4/c1-3-5-7-9-15-11(13)12(14)16-10-8-6-4-2/h3-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H22O4
Molecular Weight 230.15
AlogP 2.45
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 52.6
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 20602-86-2
NORMAN SUSDAT
FDA SRS 43UZ9L4K8Q
PubChem 88614
ChemSpider 79952.0