3-[2-(2-tert-butyl-5-methyl-phenoxy)carbonyl-2-dodecyl-tetradecyl]sulfanylpropanoic acid

Systemtic Name: 3-[2-(2-tert-butyl-5-methyl-phenoxy)carbonyl-2-dodecyl-tetradecyl]sulfanylpropanoic acid Openeye Name: 3-[2-(2-tert-butyl-5-methyl-phenoxy)carbonyl-2-dodecyl-tetradecyl]sulfanylpropanoic acid CAS Name: 3-[[2-[(2-tert-butyl-5-methylphenoxy)-oxomethyl]-2-dodecyltetradecyl]thio]propanoic acid IUPAC Name: 3-[2-(2-tert-butyl-5-methylphenoxy)carbonyl-2-dodecyltetradecyl]sulfanylpropanoic acid Traditional Name: 3-[[2-(2-tert-butyl-5-methyl-phenoxy)carbonyl-2-lauryl-tetradecyl]thio]propionic acid Formula: C41H72O4S MolecularWeight: 661.07298

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC(CCCCCCCCCCCC)(CSCCC(=O)O)C(=O)OC1=C(C=CC(=C1)C)C(C)(C)C

Isomeric SMILES

CCCCCCCCCCCCC(CCCCCCCCCCCC)(CSCCC(=O)O)C(=O)OC1=C(C=CC(=C1)C)C(C)(C)C

InChI

InChI=1S/C41H72O4S/c1-7-9-11-13-15-17-19-21-23-25-30-41(34-46-32-29-38(42)43,31-26-24-22-20-18-16-14-12-10-8-2)39(44)45-37-33-35(3)27-28-36(37)40(4,5)6/h27-28,33H,7-26,29-32,34H2,1-6H3,(H,42,43)