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

• ChemBase ID: 241586
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: c1(c(ccc(c1)C)C(C)C)OCCC(=O)O
• Canonical SMILES: OC(=O)CCOc1cc(C)ccc1C(C)C
• InChI: InChI=1S/C13H18O3/c1-9(2)11-5-4-10(3)8-12(11)16-7-6-13(14)15/h4-5,8-9H,6-7H2,1-3H3,(H,14,15)
• InChIKey: CHIVRVVKOCCNME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09045505
• PubChem SID: 164297496
• PubChem CID: 16773173

CALCULATED PROPERTIES

• Acid pKa: 4.613205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3502004
• LogD (pH = 7.4): 0.5736934
• Log P: 3.2890012
• Molar Refractivity: 62.5372 cm^3
• Polarizability: 24.251423 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 3.136

Product Information

• Purity: 95%