[(9R,10R)-9-oxidanylhenicosa-3,6-diyn-10-yl] benzoate

Systemtic Name: [(9R,10R)-9-oxidanylhenicosa-3,6-diyn-10-yl] benzoate Openeye Name: [(1R)-1-[(1R)-1-hydroxynona-3,6-diynyl]dodecyl] benzoate CAS Name: benzoic acid [(9R,10R)-9-hydroxyheneicosa-3,6-diyn-10-yl] ester IUPAC Name: [(9R,10R)-9-hydroxyhenicosa-3,6-diyn-10-yl] benzoate Traditional Name: benzoic acid [(1R,2R)-2-hydroxy-1-undecyl-deca-4,7-diynyl] ester Formula: C28H40O3 MolecularWeight: 424.6154

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H40O3/c1-3-5-7-9-11-12-13-15-20-24-27(26(29)23-19-14-10-8-6-4-2)31-28(30)25-21-17-16-18-22-25/h16-18,21-22,26-27,29H,3-5,7,9-13,15,20,23-24H2,1-2H3/t26-,27-/m1/s1