Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20997246

Structure

InChI Key KANLVRWHSMXIIN-UHFFFAOYSA-N
Smiles O=C(OCC)CCC(C)CCCCC
InChI
InChI=1/C12H24O2/c1-4-6-7-8-11(3)9-10-12(13)14-5-2/h11H,4-10H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H24O2
Molecular Weight 200.18
AlogP 3.55
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 75854-68-1
NORMAN SUSDAT
PubChem 3018621