methyl 4-[2-[3-(1-adamantyl)-4-(6-methoxyhexoxy)phenyl]ethynyl]benzoate

Systemtic Name: methyl 4-[2-[3-(1-adamantyl)-4-(6-methoxyhexoxy)phenyl]ethynyl]benzoate Openeye Name: methyl 4-[2-[3-(1-adamantyl)-4-(6-methoxyhexoxy)phenyl]ethynyl]benzoate CAS Name: 4-[2-[3-(1-adamantyl)-4-(6-methoxyhexoxy)phenyl]ethynyl]benzoic acid methyl ester IUPAC Name: methyl 4-[2-[3-(1-adamantyl)-4-(6-methoxyhexoxy)phenyl]ethynyl]benzoate Traditional Name: 4-[2-[3-(1-adamantyl)-4-(6-methoxyhexoxy)phenyl]ethynyl]benzoic acid methyl ester Formula: C33H40O4 MolecularWeight: 500.6683

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Descriptors Computed from Structure

Canonical SMILES:

COCCCCCCOC1=C(C=C(C=C1)C#CC2=CC=C(C=C2)C(=O)OC)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

COCCCCCCOC1=C(C=C(C=C1)C#CC2=CC=C(C=C2)C(=O)OC)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C33H40O4/c1-35-15-5-3-4-6-16-37-31-14-11-25(8-7-24-9-12-29(13-10-24)32(34)36-2)20-30(31)33-21-26-17-27(22-33)19-28(18-26)23-33/h9-14,20,26-28H,3-6,15-19,21-23H2,1-2H3