[(3S,4S)-4-oxidanylnonadeca-6,9-diyn-3-yl] benzoate

Systemtic Name: [(3S,4S)-4-oxidanylnonadeca-6,9-diyn-3-yl] benzoate Openeye Name: [(1S,2S)-1-ethyl-2-hydroxy-heptadeca-4,7-diynyl] benzoate CAS Name: benzoic acid [(3S,4S)-4-hydroxynonadeca-6,9-diyn-3-yl] ester IUPAC Name: [(3S,4S)-4-hydroxynonadeca-6,9-diyn-3-yl] benzoate Traditional Name: benzoic acid [(1S,2S)-1-ethyl-2-hydroxy-heptadeca-4,7-diynyl] ester Formula: C26H36O3 MolecularWeight: 396.56224

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC#CCC#CCC(C(CC)OC(=O)C1=CC=CC=C1)O

Isomeric SMILES

CCCCCCCCCC#CCC#CC[C@@H]([C@H](CC)OC(=O)C1=CC=CC=C1)O

InChI

InChI=1S/C26H36O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-22-24(27)25(4-2)29-26(28)23-20-17-16-18-21-23/h16-18,20-21,24-25,27H,3-11,14,22H2,1-2H3/t24-,25-/m0/s1