hex-1-ynyl 1-methyl-4-(5-octylpyrimidin-2-yl)-6-oxidanylidene-cyclohexa-2,4-diene-1-carboxylate

Systemtic Name: hex-1-ynyl 1-methyl-4-(5-octylpyrimidin-2-yl)-6-oxidanylidene-cyclohexa-2,4-diene-1-carboxylate Openeye Name: hex-1-ynyl 1-methyl-4-(5-octylpyrimidin-2-yl)-6-oxo-cyclohexa-2,4-diene-1-carboxylate CAS Name: 1-methyl-4-(5-octyl-2-pyrimidinyl)-6-oxo-1-cyclohexa-2,4-dienecarboxylic acid hex-1-ynyl ester IUPAC Name: hex-1-ynyl 1-methyl-4-(5-octylpyrimidin-2-yl)-6-oxocyclohexa-2,4-diene-1-carboxylate Traditional Name: 6-keto-1-methyl-4-(5-octylpyrimidin-2-yl)cyclohexa-2,4-diene-1-carboxylic acid hex-1-ynyl ester Formula: C26H34N2O3 MolecularWeight: 422.55976

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1=CN=C(N=C1)C2=CC(=O)C(C=C2)(C)C(=O)OC#CCCCC

Isomeric SMILES

CCCCCCCCC1=CN=C(N=C1)C2=CC(=O)C(C=C2)(C)C(=O)OC#CCCCC

InChI

InChI=1S/C26H34N2O3/c1-4-6-8-10-11-12-14-21-19-27-24(28-20-21)22-15-16-26(3,23(29)18-22)25(30)31-17-13-9-7-5-2/h15-16,18-20H,4-12,14H2,1-3H3