Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6028652

Structure

InChI Key DCKZDPOUHNXIBI-UHFFFAOYSA-N
Smiles O=C(CCCC(C)C)CCC(C)C
InChI
InChI=1/C12H24O/c1-10(2)6-5-7-12(13)9-8-11(3)4/h10-11H,5-9H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H24O
Molecular Weight 184.18
AlogP 3.82
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 68514-41-0
NORMAN SUSDAT
PubChem 110392