4-[2-[3-(1-adamantyl)-4-(2-methyl-3-oxidanyl-propoxy)phenyl]ethynyl]benzoic acid

Systemtic Name: 4-[2-[3-(1-adamantyl)-4-(2-methyl-3-oxidanyl-propoxy)phenyl]ethynyl]benzoic acid Openeye Name: 4-[2-[3-(1-adamantyl)-4-(3-hydroxy-2-methyl-propoxy)phenyl]ethynyl]benzoic acid CAS Name: 4-[2-[3-(1-adamantyl)-4-(3-hydroxy-2-methylpropoxy)phenyl]ethynyl]benzoic acid IUPAC Name: 4-[2-[3-(1-adamantyl)-4-(3-hydroxy-2-methylpropoxy)phenyl]ethynyl]benzoic acid Traditional Name: 4-[2-[3-(1-adamantyl)-4-(3-hydroxy-2-methyl-propoxy)phenyl]ethynyl]benzoic acid Formula: C29H32O4 MolecularWeight: 444.56198

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C29H32O4/c1-19(17-30)18-33-27-9-6-21(3-2-20-4-7-25(8-5-20)28(31)32)13-26(27)29-14-22-10-23(15-29)12-24(11-22)16-29/h4-9,13,19,22-24,30H,10-12,14-18H2,1H3,(H,31,32)