4-[3-[3-(1-adamantyl)-4-methoxy-phenyl]-3-oxidanylidene-prop-1-ynyl]benzoic acid

Systemtic Name: 4-[3-[3-(1-adamantyl)-4-methoxy-phenyl]-3-oxidanylidene-prop-1-ynyl]benzoic acid Openeye Name: 4-[3-[3-(1-adamantyl)-4-methoxy-phenyl]-3-oxo-prop-1-ynyl]benzoic acid CAS Name: 4-[3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl]benzoic acid IUPAC Name: 4-[3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl]benzoic acid Traditional Name: 4-[3-[3-(1-adamantyl)-4-methoxy-phenyl]-3-keto-prop-1-ynyl]benzoic acid Formula: C27H26O4 MolecularWeight: 414.49294

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)C#CC2=CC=C(C=C2)C(=O)O)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)C#CC2=CC=C(C=C2)C(=O)O)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C27H26O4/c1-31-25-9-7-22(24(28)8-4-17-2-5-21(6-3-17)26(29)30)13-23(25)27-14-18-10-19(15-27)12-20(11-18)16-27/h2-3,5-7,9,13,18-20H,10-12,14-16H2,1H3,(H,29,30)