2-[(E)-1-(3,5-ditert-butyl-1-methoxy-4-oxidanylidene-cyclohexa-2,5-dien-1-yl)-7-methoxy-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-methoxy-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-methoxy-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-methoxyhept-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-methoxyhept-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-methoxy-pent-1-en-3-ynyl]benzoic acid Formula: C30H34O5 MolecularWeight: 474.58796

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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#CCOC)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#CCOC)/C2=CC=CC=C2C(=O)O)OC

InChI

InChI=1S/C30H34O5/c1-28(2,3)24-19-30(35-8,20-25(26(24)31)29(4,5)6)17-16-21(13-11-12-18-34-7)22-14-9-10-15-23(22)27(32)33/h9-10,13-15,19-20H,18H2,1-8H3,(H,32,33)/b21-13+