Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30952169

Structure

InChI Key DGSQNDBKBFKKOZ-UHFFFAOYSA-N
Smiles O=C(OC)CC1CCC(=O)C1CCC(C)C
InChI
InChI=1/C13H22O3/c1-9(2)4-6-11-10(5-7-12(11)14)8-13(15)16-3/h9-11H,4-8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H22O3
Molecular Weight 226.16
AlogP 2.58
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 43.37
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 29711-19-1
NORMAN SUSDAT
PubChem 122519