4-(9H-fluoren-3-yl)-4-oxobutanoic acid

• ChemBase ID: 265548
• Molecular Formular: C17H14O3
• Molecular Mass: 266.29126
• Monoisotopic Mass: 266.09429431
• SMILES: c12c3c(Cc1ccc(c2)C(=O)CCC(=O)O)cccc3
• Canonical SMILES: OC(=O)CCC(=O)c1ccc2c(c1)c1ccccc1C2
• InChI: InChI=1S/C17H14O3/c18-16(7-8-17(19)20)13-6-5-12-9-11-3-1-2-4-14(11)15(12)10-13/h1-6,10H,7-9H2,(H,19,20)
• InChIKey: HGYVIOZQAFDSKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(9H-fluoren-3-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(9H-fluoren-3-yl)-4-oxobutanoic acid
• Synonyms: 4-(9H-fluoren-3-yl)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD09809876
• PubChem SID: 164321458
• PubChem CID: 12226207

CALCULATED PROPERTIES

• Acid pKa: 4.2454863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8457946
• LogD (pH = 7.4): 0.11953229
• Log P: 3.1215296
• Molar Refractivity: 76.1695 cm^3
• Polarizability: 30.24249 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 3.188

Product Information

• Purity: 95%