[(4S)-2-methylpentadec-14-yn-4-yl] 3,5-dinitrobenzoate

Systemtic Name: [(4S)-2-methylpentadec-14-yn-4-yl] 3,5-dinitrobenzoate Openeye Name: [(1S)-1-isobutyldodec-11-ynyl] 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid [(4S)-2-methylpentadec-14-yn-4-yl] ester IUPAC Name: [(4S)-2-methylpentadec-14-yn-4-yl] 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid [(1S)-1-isobutyldodec-11-ynyl] ester Formula: C23H32N2O6 MolecularWeight: 432.50998

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(CCCCCCCCCC#C)OC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC(C)C[C@H](CCCCCCCCCC#C)OC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C23H32N2O6/c1-4-5-6-7-8-9-10-11-12-13-22(14-18(2)3)31-23(26)19-15-20(24(27)28)17-21(16-19)25(29)30/h1,15-18,22H,5-14H2,2-3H3/t22-/m0/s1