2-[3-methyl-5-(propan-2-yl)phenoxy]propanoic acid

• ChemBase ID: 269298
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: c1(cc(OC(C(=O)O)C)cc(c1)C)C(C)C
• Canonical SMILES: Cc1cc(OC(C(=O)O)C)cc(c1)C(C)C
• InChI: InChI=1S/C13H18O3/c1-8(2)11-5-9(3)6-12(7-11)16-10(4)13(14)15/h5-8,10H,1-4H3,(H,14,15)
• InChIKey: DLYAUKNSQGGWSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-methyl-5-(propan-2-yl)phenoxy]propanoic acid
• IUPAC Traditional name: 2-(3-isopropyl-5-methylphenoxy)propanoic acid
• Synonyms: 2-[3-methyl-5-(propan-2-yl)phenoxy]propanoic acid

Database IDs

• MDL Number: MFCD08442909
• PubChem SID: 164325208
• PubChem CID: 16769696

CALCULATED PROPERTIES

• Acid pKa: 4.1712227
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.274795
• LogD (pH = 7.4): 0.5679234
• Log P: 3.6207526
• Molar Refractivity: 62.3317 cm^3
• Polarizability: 24.250265 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.585

Product Information

• Purity: 95%