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

Structure

InChI Key JWMFYGXQPXQEEM-GCOKGBOCSA-N
Smiles CCC1CCC2C3CCC4CCCCC4(C)C3CCC12C
InChI
InChI=1/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H36
Molecular Weight 288.28
AlogP 6.45
Number of Rotational Bond 1.0
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 641-85-0
NORMAN SUSDAT
PubChem 6857463