3-[2-(3-carboxy-2-hex-2-ynyl-phenyl)propan-2-yl]-2-hex-2-ynyl-benzoic acid

Systemtic Name: 3-[2-(3-carboxy-2-hex-2-ynyl-phenyl)propan-2-yl]-2-hex-2-ynyl-benzoic acid Openeye Name: 3-[1-(3-carboxy-2-hex-2-ynyl-phenyl)-1-methyl-ethyl]-2-hex-2-ynyl-benzoic acid CAS Name: 3-[2-(3-carboxy-2-hex-2-ynylphenyl)propan-2-yl]-2-hex-2-ynylbenzoic acid IUPAC Name: 3-[2-(3-carboxy-2-hex-2-ynylphenyl)propan-2-yl]-2-hex-2-ynylbenzoic acid Traditional Name: 3-[1-(3-carboxy-2-hex-2-ynyl-phenyl)-1-methyl-ethyl]-2-hex-2-ynyl-benzoic acid Formula: C29H32O4 MolecularWeight: 444.56198

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Descriptors Computed from Structure

Canonical SMILES:

CCCC#CCC1=C(C=CC=C1C(C)(C)C2=CC=CC(=C2CC#CCCC)C(=O)O)C(=O)O

Isomeric SMILES

CCCC#CCC1=C(C=CC=C1C(C)(C)C2=CC=CC(=C2CC#CCCC)C(=O)O)C(=O)O

InChI

InChI=1S/C29H32O4/c1-5-7-9-11-15-21-23(27(30)31)17-13-19-25(21)29(3,4)26-20-14-18-24(28(32)33)22(26)16-12-10-8-6-2/h13-14,17-20H,5-8,15-16H2,1-4H3,(H,30,31)(H,32,33)