Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID701006070

Structure

InChI Key MILAEHMPRCLZIF-UHFFFAOYSA-N
Smiles O=C(OCC(C)(C)C(O)CCC)CCC
InChI
InChI=1/C12H24O3/c1-5-7-10(13)12(3,4)9-15-11(14)8-6-2/h10,13H,5-9H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H24O3
Molecular Weight 216.17
AlogP 2.52
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 46.53
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 85508-25-4
NORMAN SUSDAT
PubChem 16205623