3-[(3E,5E)-1-(3-cyanophenyl)-1-oxidanyl-pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid

Systemtic Name: 3-[(3E,5E)-1-(3-cyanophenyl)-1-oxidanyl-pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid Openeye Name: 3-[(2E,4E)-1-[(3-cyanophenyl)-hydroxy-methyl]tetradeca-2,4-dienyl]sulfanylpropanoic acid CAS Name: 3-[[(3E,5E)-1-(3-cyanophenyl)-1-hydroxypentadeca-3,5-dien-2-yl]thio]propanoic acid IUPAC Name: 3-[(3E,5E)-1-(3-cyanophenyl)-1-hydroxypentadeca-3,5-dien-2-yl]sulfanylpropanoic acid Traditional Name: 3-[[(2E,4E)-1-[(3-cyanophenyl)-hydroxy-methyl]tetradeca-2,4-dienyl]thio]propionic acid Formula: C25H35NO3S MolecularWeight: 429.6153

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H35NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-23(30-18-17-24(27)28)25(29)22-15-13-14-21(19-22)20-26/h10-16,19,23,25,29H,2-9,17-18H2,1H3,(H,27,28)/b11-10+,16-12+