sodium 2-oxo-6-phenylhexa-3,5-dienoate

• ChemBase ID: 87161
• Molecular Formular: C12H9NaO3
• Molecular Mass: 224.18783
• Monoisotopic Mass: 224.04493843
• SMILES: O=C(C(=O)/C=C/C=C/c1ccccc1)O[Na]
• Canonical SMILES: [Na]OC(=O)C(=O)/C=C/C=C/c1ccccc1
• InChI: InChI=1S/C12H10O3.Na/c13-11(12(14)15)9-5-4-8-10-6-2-1-3-7-10;/h1-9H,(H,14,15);/q;+1/p-1
• InChIKey: IPRYECFRTHOFDG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-oxo-6-phenylhexa-3,5-dienoate
• IUPAC Traditional name: sodium 2-oxo-6-phenylhexa-3,5-dienoate
• Synonyms: sodium 2-oxo-6-phenylhexa-3,5-dienoate

Database IDs

• MDL Number: MFCD00179116
• PubChem SID: 162074277
• PubChem CID: 5713148

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4188
• LogD (pH = 7.4): 4.4188
• Log P: 4.4188
• Molar Refractivity: 57.7969 cm^3
• Polarizability: 23.450806 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true