2-[2-[(E)-6,6-dimethylhept-2-en-4-ynyl]sulfanyl-3-methyl-phenyl]-2-oxidanylidene-ethanoic acid

Systemtic Name: 2-[2-[(E)-6,6-dimethylhept-2-en-4-ynyl]sulfanyl-3-methyl-phenyl]-2-oxidanylidene-ethanoic acid Openeye Name: 2-[2-[(E)-6,6-dimethylhept-2-en-4-ynyl]sulfanyl-3-methyl-phenyl]-2-oxo-acetic acid CAS Name: 2-[2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]thio]-3-methylphenyl]-2-oxoacetic acid IUPAC Name: 2-[2-[(E)-6,6-dimethylhept-2-en-4-ynyl]sulfanyl-3-methylphenyl]-2-oxoacetic acid Traditional Name: 2-[2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]thio]-3-methyl-phenyl]-2-keto-acetic acid Formula: C18H20O3S MolecularWeight: 316.4146

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1SCC=CC#CC(C)(C)C)C(=O)C(=O)O

Isomeric SMILES

CC1=CC=CC(=C1SC/C=C/C#CC(C)(C)C)C(=O)C(=O)O

InChI

InChI=1S/C18H20O3S/c1-13-9-8-10-14(15(19)17(20)21)16(13)22-12-7-5-6-11-18(2,3)4/h5,7-10H,12H2,1-4H3,(H,20,21)/b7-5+