4-[2-[3-(1-adamantyl)-4-(6-oxidanylhexoxy)phenyl]ethynyl]benzoic acid

Systemtic Name: 4-[2-[3-(1-adamantyl)-4-(6-oxidanylhexoxy)phenyl]ethynyl]benzoic acid Openeye Name: 4-[2-[3-(1-adamantyl)-4-(6-hydroxyhexoxy)phenyl]ethynyl]benzoic acid CAS Name: 4-[2-[3-(1-adamantyl)-4-(6-hydroxyhexoxy)phenyl]ethynyl]benzoic acid IUPAC Name: 4-[2-[3-(1-adamantyl)-4-(6-hydroxyhexoxy)phenyl]ethynyl]benzoic acid Traditional Name: 4-[2-[3-(1-adamantyl)-4-(6-hydroxyhexoxy)phenyl]ethynyl]benzoic acid Formula: C31H36O4 MolecularWeight: 472.61514

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C#CC5=CC=C(C=C5)C(=O)O)OCCCCCCO

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C#CC5=CC=C(C=C5)C(=O)O)OCCCCCCO

InChI

InChI=1S/C31H36O4/c32-13-3-1-2-4-14-35-29-12-9-23(6-5-22-7-10-27(11-8-22)30(33)34)18-28(29)31-19-24-15-25(20-31)17-26(16-24)21-31/h7-12,18,24-26,32H,1-4,13-17,19-21H2,(H,33,34)