ethyl 5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylate

Systemtic Name: ethyl 5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylate Openeye Name: ethyl 5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylate CAS Name: 5-[(E)-4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-1-ynyl]-3-pyridinecarboxylic acid ethyl ester IUPAC Name: ethyl 5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylate Traditional Name: 5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]nicotinic acid ethyl ester Formula: C21H25NO2 MolecularWeight: 323.4287

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CN=CC(=C1)C#CC=CC2=C(CCCC2(C)C)C

Isomeric SMILES

CCOC(=O)C1=CN=CC(=C1)C#C/C=C/C2=C(CCCC2(C)C)C

InChI

InChI=1S/C21H25NO2/c1-5-24-20(23)18-13-17(14-22-15-18)10-6-7-11-19-16(2)9-8-12-21(19,3)4/h7,11,13-15H,5,8-9,12H2,1-4H3/b11-7+