[2,6-dinitro-4-[(2S)-octan-2-yl]phenyl] (E)-but-2-enoate

Systemtic Name: [2,6-dinitro-4-[(2S)-octan-2-yl]phenyl] (E)-but-2-enoate Openeye Name: [4-[(1S)-1-methylheptyl]-2,6-dinitro-phenyl] (E)-but-2-enoate CAS Name: (E)-2-butenoic acid [2,6-dinitro-4-[(2S)-octan-2-yl]phenyl] ester IUPAC Name: [2,6-dinitro-4-[(2S)-octan-2-yl]phenyl] (E)-but-2-enoate Traditional Name: (E)-but-2-enoic acid [4-[(1S)-1-methylheptyl]-2,6-dinitro-phenyl] ester Formula: C18H24N2O6 MolecularWeight: 364.39296

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCCCCC[C@H](C)C1=CC(=C(C(=C1)[N+](=O)[O-])OC(=O)/C=C/C)[N+](=O)[O-]

InChI

InChI=1S/C18H24N2O6/c1-4-6-7-8-10-13(3)14-11-15(19(22)23)18(16(12-14)20(24)25)26-17(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3/b9-5+/t13-/m0/s1