4-nitrobenzoic acid; 2,2,5-trimethylhexyl 4-nitrobenzoate

Systemtic Name: 4-nitrobenzoic acid; 2,2,5-trimethylhexyl 4-nitrobenzoate Openeye Name: 4-nitrobenzoic acid; 2,2,5-trimethylhexyl 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid; 4-nitrobenzoic acid 2,2,5-trimethylhexyl ester IUPAC Name: 4-nitrobenzoic acid; 2,2,5-trimethylhexyl 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid; 4-nitrobenzoic acid 2,2,5-trimethylhexyl ester Formula: C23H28N2O8 MolecularWeight: 460.47702

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCC(C)(C)COC(=O)C1=CC=C(C=C1)[N+](=O)[O-].C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC(C)CCC(C)(C)COC(=O)C1=CC=C(C=C1)[N+](=O)[O-].C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C16H23NO4.C7H5NO4/c1-12(2)9-10-16(3,4)11-21-15(18)13-5-7-14(8-6-13)17(19)20;9-7(10)5-1-3-6(4-2-5)8(11)12/h5-8,12H,9-11H2,1-4H3;1-4H,(H,9,10)