Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID501005638

Structure

InChI Key UVELSJAJXCLTED-UHFFFAOYSA-N
Smiles O=C(OCC)C(C(=O)OCC)CCC1CCC(C)C1(C)C
InChI
InChI=1/C17H30O4/c1-6-20-15(18)14(16(19)21-7-2)11-10-13-9-8-12(3)17(13,4)5/h12-14H,6-11H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H30O4
Molecular Weight 298.21
AlogP 3.58
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 52.6
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 85187-21-9
NORMAN SUSDAT
PubChem 3020491