bis(2-ethynyl-3,3-dimethyl-hexyl) benzene-1,2-dicarboxylate

Systemtic Name: bis(2-ethynyl-3,3-dimethyl-hexyl) benzene-1,2-dicarboxylate Openeye Name: bis(2-ethynyl-3,3-dimethyl-hexyl) benzene-1,2-dicarboxylate CAS Name: benzene-1,2-dicarboxylic acid bis(2-ethynyl-3,3-dimethylhexyl) ester IUPAC Name: bis(2-ethynyl-3,3-dimethylhexyl) benzene-1,2-dicarboxylate Traditional Name: benzene-1,2-dicarboxylic acid bis[2-(1,1-dimethylbutyl)but-3-ynyl] ester Formula: C28H38O4 MolecularWeight: 438.59892

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C)(C)C(COC(=O)C1=CC=CC=C1C(=O)OCC(C#C)C(C)(C)CCC)C#C

Isomeric SMILES

CCCC(C)(C)C(COC(=O)C1=CC=CC=C1C(=O)OCC(C#C)C(C)(C)CCC)C#C

InChI

InChI=1S/C28H38O4/c1-9-17-27(5,6)21(11-3)19-31-25(29)23-15-13-14-16-24(23)26(30)32-20-22(12-4)28(7,8)18-10-2/h3-4,13-16,21-22H,9-10,17-20H2,1-2,5-8H3