[2-(1-adamantyl)-2-oxidanylidene-ethyl] 4-ethoxy-3-nitro-benzoate

Systemtic Name: [2-(1-adamantyl)-2-oxidanylidene-ethyl] 4-ethoxy-3-nitro-benzoate Openeye Name: [2-(1-adamantyl)-2-oxo-ethyl] 4-ethoxy-3-nitro-benzoate CAS Name: 4-ethoxy-3-nitrobenzoic acid [2-(1-adamantyl)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate Traditional Name: 4-ethoxy-3-nitro-benzoic acid [2-(1-adamantyl)-2-keto-ethyl] ester Formula: C21H25NO6 MolecularWeight: 387.4263

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C(=O)OCC(=O)C23CC4CC(C2)CC(C4)C3)[N+](=O)[O-]

Isomeric SMILES

CCOC1=C(C=C(C=C1)C(=O)OCC(=O)C23CC4CC(C2)CC(C4)C3)[N+](=O)[O-]

InChI

InChI=1S/C21H25NO6/c1-2-27-18-4-3-16(8-17(18)22(25)26)20(24)28-12-19(23)21-9-13-5-14(10-21)7-15(6-13)11-21/h3-4,8,13-15H,2,5-7,9-12H2,1H3