(2E,4E)-5-(4-fluorophenyl)-3-methylpenta-2,4-dienoic acid

• ChemBase ID: 121739
• Molecular Formular: C12H11FO2
• Molecular Mass: 206.2129432
• Monoisotopic Mass: 206.07430781
• SMILES: C(=C(\C=C\c1ccc(F)cc1)/C)/C(=O)O
• Canonical SMILES: C/C(=C\C(=O)O)/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C12H11FO2/c1-9(8-12(14)15)2-3-10-4-6-11(13)7-5-10/h2-8H,1H3,(H,14,15)/b3-2+,9-8+
• InChIKey: ICCWCVGICATMKV-VHYPUYLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,4E)-5-(4-fluorophenyl)-3-methylpenta-2,4-dienoic acid
• IUPAC Traditional name: (2E,4E)-5-(4-fluorophenyl)-3-methylpenta-2,4-dienoic acid
• Synonyms: (2E,4E)-5-(4-fluorophenyl)-3-methylpenta-2,4-dienoic acid

Database IDs

• PubChem SID: 162216092
• PubChem CID: 1897463

CALCULATED PROPERTIES

• Acid pKa: 4.387896
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9066027
• LogD (pH = 7.4): 0.15206118
• Log P: 3.049365
• Molar Refractivity: 57.8769 cm^3
• Polarizability: 21.139963 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true