2-[(3,5-dimethyl-4-oxidanylidene-cyclohexa-1,5-dien-1-yl)methyl]-2-sulfanyl-icosanoic acid

Systemtic Name: 2-[(3,5-dimethyl-4-oxidanylidene-cyclohexa-1,5-dien-1-yl)methyl]-2-sulfanyl-icosanoic acid Openeye Name: 2-[(3,5-dimethyl-4-oxo-cyclohexa-1,5-dien-1-yl)methyl]-2-sulfanyl-icosanoic acid CAS Name: 2-[(3,5-dimethyl-4-oxo-1-cyclohexa-1,5-dienyl)methyl]-2-mercaptoeicosanoic acid IUPAC Name: 2-[(3,5-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-2-sulfanylicosanoic acid Traditional Name: 2-[(4-keto-3,5-dimethyl-cyclohexa-1,5-dien-1-yl)methyl]-2-mercapto-arachidic acid Formula: C29H50O3S MolecularWeight: 478.7705

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCC(CC1=CC(C(=O)C(=C1)C)C)(C(=O)O)S

Isomeric SMILES

CCCCCCCCCCCCCCCCCCC(CC1=CC(C(=O)C(=C1)C)C)(C(=O)O)S

InChI

InChI=1S/C29H50O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(33,28(31)32)23-26-21-24(2)27(30)25(3)22-26/h21-22,24,33H,4-20,23H2,1-3H3,(H,31,32)