11-(2-hexyl-4,4-dimethyl-1,3-oxazolidin-2-yl)undecanoic acid

• ChemBase ID: 172121
• Molecular Formular: C22H43NO3
• Molecular Mass: 369.58172
• Monoisotopic Mass: 369.32429424
• SMILES: C1(COC(N1)(CCCCCCCCCCC(=O)O)CCCCCC)(C)C
• Canonical SMILES: CCCCCCC1(CCCCCCCCCCC(=O)O)OCC(N1)(C)C
• InChI: InChI=1S/C22H43NO3/c1-4-5-6-14-17-22(23-21(2,3)19-26-22)18-15-12-10-8-7-9-11-13-16-20(24)25/h23H,4-19H2,1-3H3,(H,24,25)
• InChIKey: WJUCIATYSCJYAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(2-hexyl-4,4-dimethyl-1,3-oxazolidin-2-yl)undecanoic acid
• IUPAC Traditional name: 11-(2-hexyl-4,4-dimethyl-1,3-oxazolidin-2-yl)undecanoic acid
• Synonyms: 2-Hexyl-4,4-dimethyl-2-oxazolidineundecanoic Acid; 12-Ketostearic Acid 2-Amino-2-methylpropan-1-ol Ketal

Database IDs

• CAS Number: 106264-99-7
• PubChem SID: 164228031
• PubChem CID: 4142524

CALCULATED PROPERTIES

• Acid pKa: 4.6520123
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.0896177
• LogD (pH = 7.4): 4.13269
• Log P: 4.1339307
• Molar Refractivity: 107.9145 cm^3
• Polarizability: 43.249863 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Brown Oil