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

Systemtic Name: 4-[2-[3-(1-adamantyl)-4-(3-oxidanylpropyl)phenyl]ethynyl]benzoic acid Openeye Name: 4-[2-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]ethynyl]benzoic acid CAS Name: 4-[2-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]ethynyl]benzoic acid IUPAC Name: 4-[2-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]ethynyl]benzoic acid Traditional Name: 4-[2-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]ethynyl]benzoic acid Formula: C28H30O3 MolecularWeight: 414.536

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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)CCCO

Isomeric SMILES

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

InChI

InChI=1S/C28H30O3/c29-11-1-2-24-8-7-20(4-3-19-5-9-25(10-6-19)27(30)31)15-26(24)28-16-21-12-22(17-28)14-23(13-21)18-28/h5-10,15,21-23,29H,1-2,11-14,16-18H2,(H,30,31)