9-(4-pentylphenoxy)-8-sulfanyl-non-5-ynoic acid

Systemtic Name: 9-(4-pentylphenoxy)-8-sulfanyl-non-5-ynoic acid Openeye Name: 9-(4-pentylphenoxy)-8-sulfanyl-non-5-ynoic acid CAS Name: 8-mercapto-9-(4-pentylphenoxy)-5-nonynoic acid IUPAC Name: 9-(4-pentylphenoxy)-8-sulfanylnon-5-ynoic acid Traditional Name: 9-(4-amylphenoxy)-8-mercapto-non-5-ynoic acid Formula: C20H28O3S MolecularWeight: 348.49952

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=CC=C(C=C1)OCC(CC#CCCCC(=O)O)S

Isomeric SMILES

CCCCCC1=CC=C(C=C1)OCC(CC#CCCCC(=O)O)S

InChI

InChI=1S/C20H28O3S/c1-2-3-6-9-17-12-14-18(15-13-17)23-16-19(24)10-7-4-5-8-11-20(21)22/h12-15,19,24H,2-3,5-6,8-11,16H2,1H3,(H,21,22)