Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80935386

Structure

InChI Key MONDOAXQDOCXQW-UHFFFAOYSA-N
Smiles O=C(OOCC(CC)CCCC)OOCC(CC)CCCC
InChI
InChI=1/C17H34O5/c1-5-9-11-15(7-3)13-19-21-17(18)22-20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H34O5
Molecular Weight 318.24
AlogP 5.44
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 14.0
Polar Surface Area 53.99
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 15618-65-2
NORMAN SUSDAT
PubChem 85883