disodium (2Z,4E)-4-(furan-2-ylmethylidene)-2-methylpent-2-enedioate

• ChemBase ID: 182434
• Molecular Formular: C11H8Na2O5
• Molecular Mass: 266.15776
• Monoisotopic Mass: 266.01671192
• SMILES: C(=C\c1occc1)(\C=C(/C(=O)[O-])\C)/C(=O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)/C(=C/c1ccco1)/C=C(\C(=O)[O-])/C.[Na+].[Na+]
• InChI: InChI=1S/C11H10O5.2Na/c1-7(10(12)13)5-8(11(14)15)6-9-3-2-4-16-9;;/h2-6H,1H3,(H,12,13)(H,14,15);;/q;2*+1/p-2/b7-5-,8-6+
• InChIKey: LCHHJNNQFQKJRQ-RRBJLESWSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (2Z,4E)-4-(furan-2-ylmethylidene)-2-methylpent-2-enedioate
• IUPAC Traditional name: disodium (2Z,4E)-4-(furan-2-ylmethylidene)-2-methylpent-2-enedioate

Database IDs

• PubChem SID: 164238344
• PubChem CID: 16395445

CALCULATED PROPERTIES

• Acid pKa: 3.1866739
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.2901802
• LogD (pH = 7.4): -5.112676
• Log P: 1.554153
• Molar Refractivity: 77.7999 cm^3
• Polarizability: 20.57578 Å^3
• Polar Surface Area: 93.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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