[(2S)-1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-oxidanyl-propan-2-yl] docosanoate

Systemtic Name: [(2S)-1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-oxidanyl-propan-2-yl] docosanoate Openeye Name: [(1S)-1-[[(9Z,12Z)-heptadeca-9,12-dienoyl]oxymethyl]-2-hydroxy-ethyl] docosanoate CAS Name: docosanoic acid [(2S)-1-hydroxy-3-[(9Z,12Z)-1-oxoheptadeca-9,12-dienoxy]propan-2-yl] ester IUPAC Name: [(2S)-1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hydroxypropan-2-yl] docosanoate Traditional Name: behenic acid [(1S)-1-[[(9Z,12Z)-heptadeca-9,12-dienoyl]oxymethyl]-2-hydroxy-ethyl] ester Formula: C42H78O5 MolecularWeight: 663.06572

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCCCC

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\C/C=C\CCCC

InChI

InChI=1S/C42H78O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(45)47-40(38-43)39-46-41(44)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h10,12,16,18,40,43H,3-9,11,13-15,17,19-39H2,1-2H3/b12-10-,18-16-/t40-/m0/s1