methyl 4-[4-[(2-methylpropan-2-yl)oxy]-1-oxidanyl-4-oxidanylidene-but-2-ynyl]-3-nitro-benzoate

Systemtic Name: methyl 4-[4-[(2-methylpropan-2-yl)oxy]-1-oxidanyl-4-oxidanylidene-but-2-ynyl]-3-nitro-benzoate Openeye Name: methyl 4-(4-tert-butoxy-1-hydroxy-4-oxo-but-2-ynyl)-3-nitro-benzoate CAS Name: 4-[1-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-ynyl]-3-nitrobenzoic acid methyl ester IUPAC Name: methyl 4-[1-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-ynyl]-3-nitrobenzoate Traditional Name: 4-(4-tert-butoxy-1-hydroxy-4-keto-but-2-ynyl)-3-nitro-benzoic acid methyl ester Formula: C16H17NO7 MolecularWeight: 335.30868

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H17NO7/c1-16(2,3)24-14(19)8-7-13(18)11-6-5-10(15(20)23-4)9-12(11)17(21)22/h5-6,9,13,18H,1-4H3