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

Systemtic Name: 4-[2-[3-(1-adamantyl)-4-dodecoxy-phenyl]ethynyl]benzoic acid Openeye Name: 4-[2-[3-(1-adamantyl)-4-dodecoxy-phenyl]ethynyl]benzoic acid CAS Name: 4-[2-[3-(1-adamantyl)-4-dodecoxyphenyl]ethynyl]benzoic acid IUPAC Name: 4-[2-[3-(1-adamantyl)-4-dodecoxyphenyl]ethynyl]benzoic acid Traditional Name: 4-[2-[3-(1-adamantyl)-4-lauryloxy-phenyl]ethynyl]benzoic acid Formula: C37H48O3 MolecularWeight: 540.77522

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCOC1=C(C=C(C=C1)C#CC2=CC=C(C=C2)C(=O)O)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CCCCCCCCCCCCOC1=C(C=C(C=C1)C#CC2=CC=C(C=C2)C(=O)O)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C37H48O3/c1-2-3-4-5-6-7-8-9-10-11-20-40-35-19-16-29(13-12-28-14-17-33(18-15-28)36(38)39)24-34(35)37-25-30-21-31(26-37)23-32(22-30)27-37/h14-19,24,30-32H,2-11,20-23,25-27H2,1H3,(H,38,39)