3-[(3E,5E)-2-(2-cyanoethyl)-1-oxidanyl-pentadeca-3,5-dienyl]benzoic acid

Systemtic Name: 3-[(3E,5E)-2-(2-cyanoethyl)-1-oxidanyl-pentadeca-3,5-dienyl]benzoic acid Openeye Name: 3-[(3E,5E)-2-(2-cyanoethyl)-1-hydroxy-pentadeca-3,5-dienyl]benzoic acid CAS Name: 3-[(3E,5E)-2-(2-cyanoethyl)-1-hydroxypentadeca-3,5-dienyl]benzoic acid IUPAC Name: 3-[(3E,5E)-2-(2-cyanoethyl)-1-hydroxypentadeca-3,5-dienyl]benzoic acid Traditional Name: 3-[(3E,5E)-2-(2-cyanoethyl)-1-hydroxy-pentadeca-3,5-dienyl]benzoic acid Formula: C25H35NO3 MolecularWeight: 397.5503

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC=CC=CC(CCC#N)C(C1=CC=CC(=C1)C(=O)O)O

Isomeric SMILES

CCCCCCCCC/C=C/C=C/C(CCC#N)C(C1=CC=CC(=C1)C(=O)O)O

InChI

InChI=1S/C25H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-21(18-14-19-26)24(27)22-16-13-17-23(20-22)25(28)29/h10-13,15-17,20-21,24,27H,2-9,14,18H2,1H3,(H,28,29)/b11-10+,15-12+