2-[(E)-1-(3,5-ditert-butyl-1-methoxy-4-oxidanylidene-cyclohexa-2,5-dien-1-yl)-7-oxidanyl-hept-3-en-1,5-diyn-3-yl]benzoic acid

Systemtic Name: 2-[(E)-1-(3,5-ditert-butyl-1-methoxy-4-oxidanylidene-cyclohexa-2,5-dien-1-yl)-7-oxidanyl-hept-3-en-1,5-diyn-3-yl]benzoic acid Openeye Name: 2-[(E)-1-[2-(3,5-ditert-butyl-1-methoxy-4-oxo-cyclohexa-2,5-dien-1-yl)ethynyl]-5-hydroxy-pent-1-en-3-ynyl]benzoic acid CAS Name: 2-[(E)-1-(3,5-ditert-butyl-1-methoxy-4-oxo-1-cyclohexa-2,5-dienyl)-7-hydroxyhept-3-en-1,5-diyn-3-yl]benzoic acid IUPAC Name: 2-[(E)-1-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-7-hydroxyhept-3-en-1,5-diyn-3-yl]benzoic acid Traditional Name: 2-[(E)-1-[2-(3,5-ditert-butyl-4-keto-1-methoxy-cyclohexa-2,5-dien-1-yl)ethynyl]-5-hydroxy-pent-1-en-3-ynyl]benzoic acid Formula: C29H32O5 MolecularWeight: 460.56138

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(C=C(C1=O)C(C)(C)C)(C#CC(=CC#CCO)C2=CC=CC=C2C(=O)O)OC

Isomeric SMILES

CC(C)(C)C1=CC(C=C(C1=O)C(C)(C)C)(C#C/C(=C\C#CCO)/C2=CC=CC=C2C(=O)O)OC

InChI

InChI=1S/C29H32O5/c1-27(2,3)23-18-29(34-7,19-24(25(23)31)28(4,5)6)16-15-20(12-10-11-17-30)21-13-8-9-14-22(21)26(32)33/h8-9,12-14,18-19,30H,17H2,1-7H3,(H,32,33)/b20-12+