5-oxo-5-(2,4,6-trimethylphenyl)pentanoic acid

• ChemBase ID: 259532
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: c1(c(c(cc(c1)C)C)C(=O)CCCC(=O)O)C
• Canonical SMILES: O=C(c1c(C)cc(cc1C)C)CCCC(=O)O
• InChI: InChI=1S/C14H18O3/c1-9-7-10(2)14(11(3)8-9)12(15)5-4-6-13(16)17/h7-8H,4-6H2,1-3H3,(H,16,17)
• InChIKey: ZEMMDCNECWHBGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-5-(2,4,6-trimethylphenyl)pentanoic acid
• IUPAC Traditional name: 5-oxo-5-(2,4,6-trimethylphenyl)pentanoic acid
• Synonyms: 5-oxo-5-(2,4,6-trimethylphenyl)pentanoic acid

Database IDs

• CAS Number: 500892-07-9
• MDL Number: MFCD09801799
• PubChem SID: 164315442
• PubChem CID: 298880

CALCULATED PROPERTIES

• Acid pKa: 4.36975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1810277
• LogD (pH = 7.4): 0.42945325
• Log P: 3.3405888
• Molar Refractivity: 67.0787 cm^3
• Polarizability: 25.394152 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 3.151

Product Information

• Purity: 95%