2-(4-pentylbenzoyl)benzoic acid

• ChemBase ID: 239742
• Molecular Formular: C19H20O3
• Molecular Mass: 296.3603
• Monoisotopic Mass: 296.1412445
• SMILES: c1(C(=O)c2ccc(cc2)CCCCC)c(C(=O)O)cccc1
• Canonical SMILES: CCCCCc1ccc(cc1)C(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C19H20O3/c1-2-3-4-7-14-10-12-15(13-11-14)18(20)16-8-5-6-9-17(16)19(21)22/h5-6,8-13H,2-4,7H2,1H3,(H,21,22)
• InChIKey: RDQYZLXSZLXNJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-pentylbenzoyl)benzoic acid
• IUPAC Traditional name: 2-(4-pentylbenzoyl)benzoic acid
• Synonyms: 2-(4-pentylbenzoyl)benzoic acid

Database IDs

• MDL Number: MFCD00817811
• PubChem SID: 164295652
• PubChem CID: 13782282

CALCULATED PROPERTIES

• Acid pKa: 3.4839675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3747952
• LogD (pH = 7.4): 2.0017662
• Log P: 5.381878
• Molar Refractivity: 87.3349 cm^3
• Polarizability: 33.433304 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.003

Product Information

• Purity: 95%