Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00885859

Structure

InChI Key XIWMHTMGRGPLQO-UHFFFAOYSA-N
Smiles O=C(OC)CC1CCC(=O)C1CCC
InChI
InChI=1/C11H18O3/c1-3-4-9-8(5-6-10(9)12)7-11(13)14-2/h8-9H,3-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H18O3
Molecular Weight 198.13
AlogP 1.94
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 43.37
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 42186-33-4
NORMAN SUSDAT
PubChem 170615