sodium (2E,4E)-5-(furan-2-yl)-3-methylpenta-2,4-dienoate

• ChemBase ID: 119382
• Molecular Formular: C10H9NaO3
• Molecular Mass: 200.16643
• Monoisotopic Mass: 200.04493843
• SMILES: C(=O)(/C=C(/C=C/c1occc1)\C)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)/C=C(/C=C/c1ccco1)\C.[Na+]
• InChI: InChI=1S/C10H10O3.Na/c1-8(7-10(11)12)4-5-9-3-2-6-13-9;/h2-7H,1H3,(H,11,12);/q;+1/p-1/b5-4+,8-7+
• InChIKey: ZRNJGLHRYBLTNI-MQQKOTCZSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2E,4E)-5-(furan-2-yl)-3-methylpenta-2,4-dienoate
• IUPAC Traditional name: sodium (2E,4E)-5-(furan-2-yl)-3-methylpenta-2,4-dienoate
• Synonyms: sodium (2E,4E)-5-(furan-2-yl)-3-methylpenta-2,4-dienoate

Database IDs

• PubChem SID: 162108060
• PubChem CID: 23683208

CALCULATED PROPERTIES

• Acid pKa: 3.9613883
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.420324
• LogD (pH = 7.4): -1.2138864
• Log P: 1.9669099
• Molar Refractivity: 60.8885 cm^3
• Polarizability: 18.245056 Å^3
• Polar Surface Area: 53.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+