Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50927990

Structure

InChI Key UQKDJFLNVHKDRR-UHFFFAOYSA-N
Smiles O=C(OCC(CC)CCCC)C(O)C(O)C(=O)OCC(CC)CCCC
InChI
InChI=1/C20H38O6/c1-5-9-11-15(7-3)13-25-19(23)17(21)18(22)20(24)26-14-16(8-4)12-10-6-2/h15-18,21-22H,5-14H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H38O6
Molecular Weight 374.27
AlogP 3.23
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 15.0
Polar Surface Area 93.06
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 13318-07-5
NORMAN SUSDAT
PubChem 114495