Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20865916

Structure

InChI Key MIICPMNQUSMWGD-UHFFFAOYSA-N
Smiles O=C(OC(C)CC)CCCCC(=O)OC(C)CC
InChI
InChI=1/C14H26O4/c1-5-11(3)17-13(15)9-7-8-10-14(16)18-12(4)6-2/h11-12H,5-10H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H26O4
Molecular Weight 258.18
AlogP 3.23
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 52.6
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 38447-22-2
NORMAN SUSDAT
PubChem 96189