2,2-dimethyl-5-phenylpentanoic acid

• ChemBase ID: 273935
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: C(=O)(C(CCCc1ccccc1)(C)C)O
• Canonical SMILES: OC(=O)C(CCCc1ccccc1)(C)C
• InChI: InChI=1S/C13H18O2/c1-13(2,12(14)15)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3,(H,14,15)
• InChIKey: QDBSHQCJVMNTTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-5-phenylpentanoic acid
• IUPAC Traditional name: 2,2-dimethyl-5-phenylpentanoic acid
• Synonyms: 2,2-dimethyl-5-phenylpentanoic acid

Database IDs

• MDL Number: MFCD16306543
• PubChem SID: 164329845
• PubChem CID: 12933080

CALCULATED PROPERTIES

• Acid pKa: 4.9393725
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3780205
• LogD (pH = 7.4): 1.6171383
• Log P: 4.0437007
• Molar Refractivity: 60.2441 cm^3
• Polarizability: 23.652956 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 3.519

Product Information

• Purity: 95%