[(E)-4-methylnon-4-en-1,8-diyn-3-yl] 2-(4-bromophenyl)-3-methyl-butanoate

Systemtic Name: [(E)-4-methylnon-4-en-1,8-diyn-3-yl] 2-(4-bromophenyl)-3-methyl-butanoate Openeye Name: [(E)-1-ethynyl-2-methyl-hept-2-en-6-ynyl] 2-(4-bromophenyl)-3-methyl-butanoate CAS Name: 2-(4-bromophenyl)-3-methylbutanoic acid [(E)-4-methylnon-4-en-1,8-diyn-3-yl] ester IUPAC Name: [(E)-4-methylnon-4-en-1,8-diyn-3-yl] 2-(4-bromophenyl)-3-methylbutanoate Traditional Name: 2-(4-bromophenyl)-3-methyl-butyric acid [(E)-1-ethynyl-2-methyl-hept-2-en-6-ynyl] ester Formula: C21H23BrO2 MolecularWeight: 387.31012

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C1=CC=C(C=C1)Br)C(=O)OC(C#C)C(=CCCC#C)C

Isomeric SMILES

CC(C)C(C1=CC=C(C=C1)Br)C(=O)OC(C#C)/C(=C/CCC#C)/C

InChI

InChI=1S/C21H23BrO2/c1-6-8-9-10-16(5)19(7-2)24-21(23)20(15(3)4)17-11-13-18(22)14-12-17/h1-2,10-15,19-20H,8-9H2,3-5H3/b16-10+