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

Structure

InChI Key WZHKDGJSXCTSCK-FNORWQNLSA-N
Smiles CCCC=CCC
InChI
InChI=1/C7H14/c1-3-5-7-6-4-2/h5,7H,3-4,6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H14
Molecular Weight 98.11
AlogP 2.75
Number of Rotational Bond 3.0
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 14686-14-7
NORMAN SUSDAT