6-(3-hydroxy-4,4-dimethyl-2-undecyl-1,3-oxazolidin-2-yl)hexanoic acid

• ChemBase ID: 138514
• Molecular Formular: C22H43NO4
• Molecular Mass: 385.58112
• Monoisotopic Mass: 385.31920886
• SMILES: CCCCCCCCCCCC1(N(C(CO1)(C)C)O)CCCCCC(=O)O
• Canonical SMILES: CCCCCCCCCCCC1(CCCCCC(=O)O)OCC(N1O)(C)C
• InChI: InChI=1S/C22H43NO4/c1-4-5-6-7-8-9-10-11-14-17-22(18-15-12-13-16-20(24)25)23(26)21(2,3)19-27-22/h26H,4-19H2,1-3H3,(H,24,25)
• InChIKey: WTPJPXMMRXWUHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-hydroxy-4,4-dimethyl-2-undecyl-1,3-oxazolidin-2-yl)hexanoic acid
• IUPAC Traditional name: 6-(3-hydroxy-4,4-dimethyl-2-undecyl-1,3-oxazolidin-2-yl)hexanoic acid
• Synonyms: 2-(5-Carboxypentyl)-4,4-dimethyl-2-undecyl-3-oxazolidinyloxy, free radical; 7-DOXYL-stearic acid, free radical

Database IDs

• CAS Number: 40951-82-4
• PubChem SID: 162232769
• PubChem CID: 71310152

CALCULATED PROPERTIES

• Acid pKa: 4.2480197
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.9511676
• LogD (pH = 7.4): 3.2243013
• 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

• Flash Point: 113 °C; 235.4 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C22H43NO4

DETAILS

Sigma Aldrich - 276995

Features and Benefits
Spin label for EPR protein studies.