2,7-dimethyloct-7-en-5-yn-4-yl 4-cyanobenzoate

Systemtic Name: 2,7-dimethyloct-7-en-5-yn-4-yl 4-cyanobenzoate Openeye Name: (1-isobutyl-4-methyl-pent-4-en-2-ynyl) 4-cyanobenzoate CAS Name: 4-cyanobenzoic acid 2,7-dimethyloct-7-en-5-yn-4-yl ester IUPAC Name: 2,7-dimethyloct-7-en-5-yn-4-yl 4-cyanobenzoate Traditional Name: 4-cyanobenzoic acid (1-isobutyl-4-methyl-pent-4-en-2-ynyl) ester Formula: C18H19NO2 MolecularWeight: 281.34896

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C#CC(=C)C)OC(=O)C1=CC=C(C=C1)C#N

Isomeric SMILES

CC(C)CC(C#CC(=C)C)OC(=O)C1=CC=C(C=C1)C#N

InChI

InChI=1S/C18H19NO2/c1-13(2)5-10-17(11-14(3)4)21-18(20)16-8-6-15(12-19)7-9-16/h6-9,14,17H,1,11H2,2-4H3