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

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

Systemtic Name:4-[2-[3-(1-adamantyl)-4-hexoxy-phenyl]ethynyl]benzoic acid
Openeye Name:4-[2-[3-(1-adamantyl)-4-hexoxy-phenyl]ethynyl]benzoic acid
CAS Name:4-[2-[3-(1-adamantyl)-4-hexoxyphenyl]ethynyl]benzoic acid
IUPAC Name:4-[2-[3-(1-adamantyl)-4-hexoxyphenyl]ethynyl]benzoic acid
Traditional Name:4-[2-[3-(1-adamantyl)-4-hexoxy-phenyl]ethynyl]benzoic acid
Formula: C31H36O3
MolecularWeight: 456.61574
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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCOC1=C(C=C(C=C1)C#CC2=CC=C(C=C2)C(=O)O)C34CC5CC(C3)CC(C5)C4


Isomeric SMILES

CCCCCCOC1=C(C=C(C=C1)C#CC2=CC=C(C=C2)C(=O)O)C34CC5CC(C3)CC(C5)C4


InChI

InChI=1S/C31H36O3/c1-2-3-4-5-14-34-29-13-10-23(7-6-22-8-11-27(12-9-22)30(32)33)18-28(29)31-19-24-15-25(20-31)17-26(16-24)21-31/h8-13,18,24-26H,2-5,14-17,19-21H2,1H3,(H,32,33)


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