sodium 4-hydroxyundecanoate

• ChemBase ID: 283373
• Molecular Formular: C11H21NaO3
• Molecular Mass: 224.27241
• Monoisotopic Mass: 224.13883881
• SMILES: C(=O)([O-])CCC(O)CCCCCCC.[Na+]
• Canonical SMILES: CCCCCCCC(CCC(=O)[O-])O.[Na+]
• InChI: InChI=1S/C11H22O3.Na/c1-2-3-4-5-6-7-10(12)8-9-11(13)14;/h10,12H,2-9H2,1H3,(H,13,14);/q;+1/p-1
• InChIKey: VQTLGLGPQXZERV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-hydroxyundecanoate
• IUPAC Traditional name: sodium 4-hydroxyundecanoate
• Synonyms: sodium 4-hydroxyundecanoate

Database IDs

• MDL Number: MFCD20501990
• PubChem SID: 180668904
• PubChem CID: 23710311

CALCULATED PROPERTIES

• Acid pKa: 4.706431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7894716
• LogD (pH = 7.4): 0.011726023
• Log P: 2.6470208
• Molar Refractivity: 66.5852 cm^3
• Polarizability: 22.01728 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.298

Product Information

• Purity: 95%