disodium 2-[5-(carboxylatomethoxy)-2-hexylphenoxy]acetate

• ChemBase ID: 183629
• Molecular Formular: C16H20Na2O6
• Molecular Mass: 354.30594
• Monoisotopic Mass: 354.10552692
• SMILES: c1(cc(OCC(=O)[O-])ccc1CCCCCC)OCC(=O)[O-].[Na+].[Na+]
• Canonical SMILES: CCCCCCc1ccc(cc1OCC(=O)[O-])OCC(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C16H22O6.2Na/c1-2-3-4-5-6-12-7-8-13(21-10-15(17)18)9-14(12)22-11-16(19)20;;/h7-9H,2-6,10-11H2,1H3,(H,17,18)(H,19,20);;/q;2*+1/p-2
• InChIKey: DQDPCRWDBXVAQP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-[5-(carboxylatomethoxy)-2-hexylphenoxy]acetate
• IUPAC Traditional name: disodium 2-[5-(carboxylatomethoxy)-2-hexylphenoxy]acetate

Database IDs

• PubChem SID: 164239539
• PubChem CID: 16395754

CALCULATED PROPERTIES

• Acid pKa: 3.053483
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.7592884
• LogD (pH = 7.4): -3.4068627
• Log P: 3.3501346
• Molar Refractivity: 100.874 cm^3
• Polarizability: 30.887997 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 Na+
• Classification: Rare Derivatives of Natural Compounds