disodium hexanedioate

• ChemBase ID: 129501
• Molecular Formular: C6H8Na2O4
• Molecular Mass: 190.10486
• Monoisotopic Mass: 190.0217973
• SMILES: [Na+].[Na+].[O-]C(=O)CCCCC(=O)[O-]
• Canonical SMILES: [O-]C(=O)CCCCC(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C6H10O4.2Na/c7-5(8)3-1-2-4-6(9)10;;/h1-4H2,(H,7,8)(H,9,10);;/q;2*+1/p-2
• InChIKey: KYKFCSHPTAVNJD-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium hexanedioate
• IUPAC Traditional name: disodium adipate
• Synonyms: Disodium adipate; Sodium adipate

Database IDs

• CAS Number: 7486-38-6
• PubChem SID: 162223794
• PubChem CID: 24073
• Chemspider ID: 22505
• Unique Ingredient Identifier: 76A0JE0FKJ
• Wikipedia Title: Sodium_adipate

CALCULATED PROPERTIES

• Acid pKa: 3.9174685
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9542978
• LogD (pH = 7.4): -5.3871665
• Log P: 0.49065435
• Molar Refractivity: 54.4132 cm^3
• Polarizability: 12.73627 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true