Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70867460

Structure

InChI Key WIGUFLFEXMLRCT-UHFFFAOYSA-N
Smiles OCC(C)CCC(CC)CCCC
InChI
InChI=1/C12H26O/c1-4-6-7-12(5-2)9-8-11(3)10-13/h11-13H,4-10H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H26O
Molecular Weight 186.2
AlogP 3.61
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 20.23
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 68083-56-7
NORMAN SUSDAT
PubChem 107097