Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID401005873

Structure

InChI Key VISLHMUTPUAARK-UHFFFAOYSA-N
Smiles O=C(OCCCC)C(OOCC)CCCC
InChI
InChI=1/C12H24O4/c1-4-7-9-11(16-15-6-3)12(13)14-10-8-5-2/h11H,4-10H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H24O4
Molecular Weight 232.17
AlogP 2.86
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 44.76
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 85391-85-1
NORMAN SUSDAT
PubChem 3020656