5-(2,5-dimethylphenoxy)pentanoic acid

• ChemBase ID: 263697
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: c1(c(ccc(c1)C)C)OCCCCC(=O)O
• Canonical SMILES: Cc1ccc(cc1OCCCCC(=O)O)C
• InChI: InChI=1S/C13H18O3/c1-10-6-7-11(2)12(9-10)16-8-4-3-5-13(14)15/h6-7,9H,3-5,8H2,1-2H3,(H,14,15)
• InChIKey: GDELSTPAOVZJKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,5-dimethylphenoxy)pentanoic acid
• IUPAC Traditional name: 5-(2,5-dimethylphenoxy)pentanoic acid
• Synonyms: 5-(2,5-dimethylphenoxy)pentanoic acid

Database IDs

• MDL Number: MFCD11192933
• PubChem SID: 164319607
• PubChem CID: 28971649

CALCULATED PROPERTIES

• Acid pKa: 4.368332
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1297672
• LogD (pH = 7.4): 0.37843242
• Log P: 3.2906432
• Molar Refractivity: 62.7436 cm^3
• Polarizability: 24.25302 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 3.229

Product Information

• Purity: 95%