5-(4-methylphenyl)-5-oxopentanoic acid

• ChemBase ID: 816106
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C(=O)(CCCC(=O)O)c1ccc(cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)C)CCCC(=O)O
• InChI: InChI=1S/C12H14O3/c1-9-5-7-10(8-6-9)11(13)3-2-4-12(14)15/h5-8H,2-4H2,1H3,(H,14,15)
• InChIKey: MCWLCBLXRSXGTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)-5-oxopentanoic acid
• IUPAC Traditional name: 5-(4-methylphenyl)-5-oxopentanoic acid
• Synonyms: 5-(4-METHYLPHENYL)-5-OXOVALERIC ACID

Database IDs

• CAS Number: 833-85-2

CALCULATED PROPERTIES

• Acid pKa: 4.113969
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91332763
• LogD (pH = 7.4): -0.77636003
• Log P: 2.3137462
• Molar Refractivity: 56.9963 cm^3
• Polarizability: 21.868164 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%