12-hexyl-2-icosan-9-yl-13-oxidanylidene-triacontanoic acid

Systemtic Name: 12-hexyl-2-icosan-9-yl-13-oxidanylidene-triacontanoic acid Openeye Name: 12-hexyl-2-(1-octyldodecyl)-13-oxo-triacontanoic acid CAS Name: 2-eicosan-9-yl-12-hexyl-13-oxotriacontanoic acid IUPAC Name: 12-hexyl-2-icosan-9-yl-13-oxotriacontanoic acid Traditional Name: 12-hexyl-13-keto-2-(1-octyldodecyl)melissic acid Formula: C56H110O3 MolecularWeight: 831.4708

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)C(CCCCCC)CCCCCCCCCC(C(CCCCCCCC)CCCCCCCCCCC)C(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)C(CCCCCC)CCCCCCCCCC(C(CCCCCCCC)CCCCCCCCCCC)C(=O)O

InChI

InChI=1S/C56H110O3/c1-5-9-13-17-20-22-23-24-25-26-27-29-34-39-45-51-55(57)53(48-40-16-12-8-4)49-43-37-32-30-33-38-44-50-54(56(58)59)52(46-41-35-19-15-11-7-3)47-42-36-31-28-21-18-14-10-6-2/h52-54H,5-51H2,1-4H3,(H,58,59)