4-(4-octylphenyl)-4-oxobutanoic acid

• ChemBase ID: 79439
• Molecular Formular: C18H26O3
• Molecular Mass: 290.39724
• Monoisotopic Mass: 290.18819469
• SMILES: O=C(CCC(=O)c1ccc(cc1)CCCCCCCC)O
• Canonical SMILES: CCCCCCCCc1ccc(cc1)C(=O)CCC(=O)O
• InChI: InChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)17(19)13-14-18(20)21/h9-12H,2-8,13-14H2,1H3,(H,20,21)
• InChIKey: OHBXTBNWHICXSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-octylphenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(4-octylphenyl)-4-oxobutanoic acid
• Synonyms: 4-(4-octylphenyl)-4-oxobutanoic acid

Database IDs

• CAS Number: 64779-10-8
• MDL Number: MFCD00173760
• PubChem SID: 162044202
• PubChem CID: 2775087

CALCULATED PROPERTIES

• Acid pKa: 4.0949802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5626237
• LogD (pH = 7.4): 1.8790703
• Log P: 4.9811583
• Molar Refractivity: 84.6023 cm^3
• Polarizability: 32.909317 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true