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

Systemtic Name: oct-1-ynyl 1-methyl-4-(5-octylpyrimidin-2-yl)-6-oxidanylidene-cyclohexa-2,4-diene-1-carboxylate Openeye Name: oct-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 oct-1-ynyl ester IUPAC Name: oct-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 oct-1-ynyl ester Formula: C28H38N2O3 MolecularWeight: 450.61292

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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#CCCCCCC

Isomeric SMILES

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

InChI

InChI=1S/C28H38N2O3/c1-4-6-8-10-12-14-16-23-21-29-26(30-22-23)24-17-18-28(3,25(31)20-24)27(32)33-19-15-13-11-9-7-5-2/h17-18,20-22H,4-14,16H2,1-3H3