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

Systemtic Name: hept-1-ynyl 1-methyl-4-(5-octylpyrimidin-2-yl)-6-oxidanylidene-cyclohexa-2,4-diene-1-carboxylate Openeye Name: hept-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 hept-1-ynyl ester IUPAC Name: hept-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 hept-1-ynyl ester Formula: C27H36N2O3 MolecularWeight: 436.58634

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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#CCCCCC

Isomeric SMILES

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

InChI

InChI=1S/C27H36N2O3/c1-4-6-8-10-11-13-15-22-20-28-25(29-21-22)23-16-17-27(3,24(30)19-23)26(31)32-18-14-12-9-7-5-2/h16-17,19-21H,4-13,15H2,1-3H3