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

Systemtic Name: 4-[2-[3-(1-adamantyl)-4-(3-oxidanylpropoxy)phenyl]ethynyl]benzoic acid Openeye Name: 4-[2-[3-(1-adamantyl)-4-(3-hydroxypropoxy)phenyl]ethynyl]benzoic acid CAS Name: 4-[2-[3-(1-adamantyl)-4-(3-hydroxypropoxy)phenyl]ethynyl]benzoic acid IUPAC Name: 4-[2-[3-(1-adamantyl)-4-(3-hydroxypropoxy)phenyl]ethynyl]benzoic acid Traditional Name: 4-[2-[3-(1-adamantyl)-4-(3-hydroxypropoxy)phenyl]ethynyl]benzoic acid Formula: C28H30O4 MolecularWeight: 430.5354

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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)OCCCO

Isomeric SMILES

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

InChI

InChI=1S/C28H30O4/c29-10-1-11-32-26-9-6-20(3-2-19-4-7-24(8-5-19)27(30)31)15-25(26)28-16-21-12-22(17-28)14-23(13-21)18-28/h4-9,15,21-23,29H,1,10-14,16-18H2,(H,30,31)