Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0052122

Structure

InChI Key SSNZFFBDIMUILS-UHFFFAOYSA-N
Smiles CCCCCCCCCC=CC=O
InChI
InChI=1/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-12H,2-9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H22O
Molecular Weight 182.17
AlogP 3.88
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 4826-62-4
NORMAN SUSDAT