5-(4-methoxyphenyl)-5-oxopentanoic acid

• ChemBase ID: 261133
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: C(=O)(O)CCCC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CCCC(=O)O
• InChI: InChI=1S/C12H14O4/c1-16-10-7-5-9(6-8-10)11(13)3-2-4-12(14)15/h5-8H,2-4H2,1H3,(H,14,15)
• InChIKey: UAMMMFTXGWKQLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-5-oxopentanoic acid
• IUPAC Traditional name: 5-(4-methoxyphenyl)-5-oxopentanoic acid
• Synonyms: 5-(4-methoxyphenyl)-5-oxopentanoic acid

Database IDs

• CAS Number: 4609-10-3
• MDL Number: MFCD00021789
• PubChem SID: 164317043
• PubChem CID: 266817

CALCULATED PROPERTIES

• Acid pKa: 3.785585
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07346592
• LogD (pH = 7.4): -1.6262897
• Log P: 1.6426535
• Molar Refractivity: 58.4183 cm^3
• Polarizability: 22.644646 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 1.874

Product Information

• Purity: 95%; 98%