sodium 3-(4-ethylphenyl)-3-oxoprop-1-en-1-olate

• ChemBase ID: 270102
• Molecular Formular: C11H11NaO2
• Molecular Mass: 198.19361
• Monoisotopic Mass: 198.06567387
• SMILES: C(=O)(/C=C/[O-])c1ccc(cc1)CC.[Na+]
• Canonical SMILES: CCc1ccc(cc1)C(=O)/C=C/[O-].[Na+]
• InChI: InChI=1S/C11H12O2.Na/c1-2-9-3-5-10(6-4-9)11(13)7-8-12;/h3-8,12H,2H2,1H3;/q;+1/p-1
• InChIKey: IHGSSKHCSNLMCG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-(4-ethylphenyl)-3-oxoprop-1-en-1-olate
• IUPAC Traditional name: sodium 3-(4-ethylphenyl)-3-oxoprop-1-en-1-olate
• Synonyms: sodium 3-(4-ethylphenyl)-3-oxoprop-1-en-1-olate

Database IDs

• MDL Number: MFCD17167209
• PubChem SID: 164326012
• PubChem CID: 50987262

CALCULATED PROPERTIES

• Acid pKa: 8.486365
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6543162
• LogD (pH = 7.4): 2.620561
• Log P: 2.654764
• Molar Refractivity: 63.2787 cm^3
• Polarizability: 19.609089 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.913

Product Information

• Purity: 95%