tert-butyl 34-oxo-3,6,9,12,15,18,21-heptaoxa-33-thiapentatriacontanoate

• ChemBase ID: 163438
• Molecular Formular: C31H60O10S
• Molecular Mass: 624.8671
• Monoisotopic Mass: 624.39071912
• SMILES: C(CCCCCCCCCOCCOCCOCCOCCOCCOCCOCC(=O)OC(C)(C)C)CSC(=O)C
• Canonical SMILES: CC(=O)SCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H60O10S/c1-29(32)42-27-13-11-9-7-5-6-8-10-12-14-34-15-16-35-17-18-36-19-20-37-21-22-38-23-24-39-25-26-40-28-30(33)41-31(2,3)4/h5-28H2,1-4H3
• InChIKey: HVKKHGCWOGFSJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 34-oxo-3,6,9,12,15,18,21-heptaoxa-33-thiapentatriacontanoate
• IUPAC Traditional name: tert-butyl 34-oxo-3,6,9,12,15,18,21-heptaoxa-33-thiapentatriacontanoate
• Synonyms: tert-Butyl-3,6,9,12,15,18,21-heptaoxa-34-keto-33-thiapentatriacontanoate; 34-Oxo-3,6,9,12,15,18,21-heptaoxa-33-thiapentatriacontanoic Acid 1,1-Dimethylethyl Ester

Database IDs

• CAS Number: 887353-86-8
• PubChem SID: 162257573
• PubChem CID: 46783675

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 4.6117115
• LogD (pH = 7.4): 4.6117115
• Log P: 4.6117115
• Molar Refractivity: 167.4385 cm^3
• Polarizability: 66.66735 Å^3
• Polar Surface Area: 107.98 Å^2
• Rotatable Bonds: 35
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Light Yellow Oil