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

Systemtic Name: methyl 4-[2-[3-(1-adamantyl)-4-dodecoxy-phenyl]ethynyl]benzoate Openeye Name: methyl 4-[2-[3-(1-adamantyl)-4-dodecoxy-phenyl]ethynyl]benzoate CAS Name: 4-[2-[3-(1-adamantyl)-4-dodecoxyphenyl]ethynyl]benzoic acid methyl ester IUPAC Name: methyl 4-[2-[3-(1-adamantyl)-4-dodecoxyphenyl]ethynyl]benzoate Traditional Name: 4-[2-[3-(1-adamantyl)-4-lauryloxy-phenyl]ethynyl]benzoic acid methyl ester Formula: C38H50O3 MolecularWeight: 554.8018

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C38H50O3/c1-3-4-5-6-7-8-9-10-11-12-21-41-36-20-17-30(14-13-29-15-18-34(19-16-29)37(39)40-2)25-35(36)38-26-31-22-32(27-38)24-33(23-31)28-38/h15-20,25,31-33H,3-12,21-24,26-28H2,1-2H3