Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30889168

Structure

InChI Key KPUAQAYQMYWKBV-VIFPVBQESA-N
Smiles CCCOC(=O)[C@H](C)OC(C)(C)CC
InChI
InChI=1S/C11H22O3/c1-6-8-13-10(12)9(3)14-11(4,5)7-2/h9H,6-8H2,1-5H3/t9-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H22O3
Molecular Weight 202.16
AlogP 2.53
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 35.53
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 319002-92-1
NORMAN SUSDAT
PubChem 16063805
ChemSpider 17223414.0