5-(4-methoxyphenyl)pentanoic acid

• ChemBase ID: 263326
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: C(=O)(O)CCCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCCC(=O)O
• InChI: InChI=1S/C12H16O3/c1-15-11-8-6-10(7-9-11)4-2-3-5-12(13)14/h6-9H,2-5H2,1H3,(H,13,14)
• InChIKey: BGPOHJSGSYVQSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00021791
• PubChem SID: 164319236
• PubChem CID: 344501

CALCULATED PROPERTIES

• Acid pKa: 4.3779054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6350234
• LogD (pH = 7.4): -0.11790721
• Log P: 2.7870288
• Molar Refractivity: 57.6318 cm^3
• Polarizability: 22.48827 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 2.73

Product Information

• Purity: 95%