sodium (2Z,4Z)-3-methyl-5-phenylpenta-2,4-dienoate

• ChemBase ID: 119368
• Molecular Formular: C12H11NaO2
• Molecular Mass: 210.20431
• Monoisotopic Mass: 210.06567387
• SMILES: C(=O)(/C=C(\C=C/c1ccccc1)/C)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)/C=C(\C=C/c1ccccc1)/C.[Na+]
• InChI: InChI=1S/C12H12O2.Na/c1-10(9-12(13)14)7-8-11-5-3-2-4-6-11;/h2-9H,1H3,(H,13,14);/q;+1/p-1/b8-7-,10-9-
• InChIKey: HIOXNXCJDYVHQP-CGGPWJJTSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2Z,4Z)-3-methyl-5-phenylpenta-2,4-dienoate
• IUPAC Traditional name: sodium (2Z,4Z)-3-methyl-5-phenylpenta-2,4-dienoate
• Synonyms: sodium (2Z,4Z)-3-methyl-5-phenylpenta-2,4-dienoate

Database IDs

• PubChem SID: 162107810
• PubChem CID: 23683207

CALCULATED PROPERTIES

• Acid pKa: 4.885789
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1984727
• LogD (pH = 7.4): 0.4311525
• Log P: 2.9066632
• Molar Refractivity: 68.4976 cm^3
• Polarizability: 21.37541 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+