4-(3-hydroxy-4,4-dimethyl-2-tridecyl-1,3-oxazolidin-2-yl)butanoic acid

• ChemBase ID: 103722
• Molecular Formular: C22H43NO4
• Molecular Mass: 385.58112
• Monoisotopic Mass: 385.31920886
• SMILES: CCCCCCCCCCCCCC1(CCCC(=O)O)OCC(C)(C)N1O
• Canonical SMILES: CCCCCCCCCCCCCC1(CCCC(=O)O)OCC(N1O)(C)C
• InChI: InChI=1S/C22H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(18-15-16-20(24)25)23(26)21(2,3)19-27-22/h26H,4-19H2,1-3H3,(H,24,25)
• InChIKey: CJYIFEMDKHNCMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-4,4-dimethyl-2-tridecyl-1,3-oxazolidin-2-yl)butanoic acid
• IUPAC Traditional name: 4-(3-hydroxy-4,4-dimethyl-2-tridecyl-1,3-oxazolidin-2-yl)butanoic acid
• Synonyms: 2-(3-carboxypropyl)-4,4-dimethyl-2-tridecyl-3-oxazolidinyloxy; 5-DOXYLSTEARIC ACID

Database IDs

• CAS Number: 29545-48-0
• PubChem SID: 162090429
• PubChem CID: 4420283

CALCULATED PROPERTIES

• Acid pKa: 4.6150556
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.2873507
• LogD (pH = 7.4): 3.5107749
• Log P: 6.224519
• Molar Refractivity: 109.6791 cm^3
• Polarizability: 43.867626 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C

Safety Information

• Storage Condition: 0°C