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

Systemtic Name: 4-[2-[2-(4-acetyloxybutoxy)-3-(1-adamantyl)phenyl]ethynyl]benzoic acid Openeye Name: 4-[2-[2-(4-acetoxybutoxy)-3-(1-adamantyl)phenyl]ethynyl]benzoic acid CAS Name: 4-[2-[2-(4-acetyloxybutoxy)-3-(1-adamantyl)phenyl]ethynyl]benzoic acid IUPAC Name: 4-[2-[2-(4-acetyloxybutoxy)-3-(1-adamantyl)phenyl]ethynyl]benzoic acid Traditional Name: 4-[2-[2-(4-acetoxybutoxy)-3-(1-adamantyl)phenyl]ethynyl]benzoic acid Formula: C31H34O5 MolecularWeight: 486.59866

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OCCCCOC1=C(C=CC=C1C23CC4CC(C2)CC(C4)C3)C#CC5=CC=C(C=C5)C(=O)O

Isomeric SMILES

CC(=O)OCCCCOC1=C(C=CC=C1C23CC4CC(C2)CC(C4)C3)C#CC5=CC=C(C=C5)C(=O)O

InChI

InChI=1S/C31H34O5/c1-21(32)35-13-2-3-14-36-29-26(10-7-22-8-11-27(12-9-22)30(33)34)5-4-6-28(29)31-18-23-15-24(19-31)17-25(16-23)20-31/h4-6,8-9,11-12,23-25H,2-3,13-20H2,1H3,(H,33,34)