(4-heptoxy-2,3-dinitro-phenyl) 4-heptylbenzoate

Systemtic Name: (4-heptoxy-2,3-dinitro-phenyl) 4-heptylbenzoate Openeye Name: (4-heptoxy-2,3-dinitro-phenyl) 4-heptylbenzoate CAS Name: 4-heptylbenzoic acid (4-heptoxy-2,3-dinitrophenyl) ester IUPAC Name: (4-heptoxy-2,3-dinitrophenyl) 4-heptylbenzoate Traditional Name: 4-heptylbenzoic acid (4-heptoxy-2,3-dinitro-phenyl) ester Formula: C27H36N2O7 MolecularWeight: 500.58394

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC1=CC=C(C=C1)C(=O)OC2=C(C(=C(C=C2)OCCCCCCC)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCCCCCCC1=CC=C(C=C1)C(=O)OC2=C(C(=C(C=C2)OCCCCCCC)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C27H36N2O7/c1-3-5-7-9-11-13-21-14-16-22(17-15-21)27(30)36-24-19-18-23(35-20-12-10-8-6-4-2)25(28(31)32)26(24)29(33)34/h14-19H,3-13,20H2,1-2H3