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[(9S,10S)-9-oxidanylhenicos-6-yn-10-yl] benzoate

[(9S,10S)-9-oxidanylhenicos-6-yn-10-yl] benzoate

Systemtic Name:[(9S,10S)-9-oxidanylhenicos-6-yn-10-yl] benzoate
Openeye Name:[(1S)-1-[(1S)-1-hydroxynon-3-ynyl]dodecyl] benzoate
CAS Name:benzoic acid [(9S,10S)-9-hydroxyheneicos-6-yn-10-yl] ester
IUPAC Name:[(9S,10S)-9-hydroxyhenicos-6-yn-10-yl] benzoate
Traditional Name:benzoic acid [(1S,2S)-2-hydroxy-1-undecyl-dec-4-ynyl] ester
Formula: C28H44O3
MolecularWeight: 428.64716
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Descriptors Computed from Structure

Canonical SMILES:

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


Isomeric SMILES

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


InChI

InChI=1S/C28H44O3/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,3-13,15,20,23-24H2,1-2H3/t26-,27-/m0/s1


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