2,6-dimethylnon-1-en-3-yn-5-yl 4-nitrobenzoate

Systemtic Name: 2,6-dimethylnon-1-en-3-yn-5-yl 4-nitrobenzoate Openeye Name: [4-methyl-1-(1-methylbutyl)pent-4-en-2-ynyl] 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid 2,6-dimethylnon-1-en-3-yn-5-yl ester IUPAC Name: 2,6-dimethylnon-1-en-3-yn-5-yl 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [4-methyl-1-(1-methylbutyl)pent-4-en-2-ynyl] ester Formula: C18H21NO4 MolecularWeight: 315.36364

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H21NO4/c1-5-6-14(4)17(12-7-13(2)3)23-18(20)15-8-10-16(11-9-15)19(21)22/h8-11,14,17H,2,5-6H2,1,3-4H3