2-pentamethylbenzoylbenzoic acid

• ChemBase ID: 80870
• Molecular Formular: C19H20O3
• Molecular Mass: 296.3603
• Monoisotopic Mass: 296.1412445
• SMILES: O=C(c1c(c(c(c(c1C)C)C)C)C)c1ccccc1C(=O)O
• Canonical SMILES: O=C(c1c(C)c(C)c(c(c1C)C)C)c1ccccc1C(=O)O
• InChI: InChI=1S/C19H20O3/c1-10-11(2)13(4)17(14(5)12(10)3)18(20)15-8-6-7-9-16(15)19(21)22/h6-9H,1-5H3,(H,21,22)
• InChIKey: DQCUMOMIHACOJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-pentamethylbenzoylbenzoic acid
• IUPAC Traditional name: 2-pentamethylbenzoylbenzoic acid
• Synonyms: 2-(2,3,4,5,6-pentamethylbenzoyl)benzoic acid

Database IDs

• CAS Number: 111385-66-1
• MDL Number: MFCD00051629
• PubChem SID: 162067989
• PubChem CID: 727751

CALCULATED PROPERTIES

• Acid pKa: 3.4979756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.663668
• LogD (pH = 7.4): 2.2812996
• Log P: 5.6572886
• Molar Refractivity: 89.0957 cm^3
• Polarizability: 33.122784 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false