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

• ChemBase ID: 18876
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: C(Oc1c(C(C)C)cccc1)(C(=O)O)(C)C
• Canonical SMILES: OC(=O)C(Oc1ccccc1C(C)C)(C)C
• InChI: InChI=1S/C13H18O3/c1-9(2)10-7-5-6-8-11(10)16-13(3,4)12(14)15/h5-9H,1-4H3,(H,14,15)
• InChIKey: SUUDZJXMAQKEGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-[2-(propan-2-yl)phenoxy]propanoic acid
• IUPAC Traditional name: 2-(2-isopropylphenoxy)-2-methylpropanoic acid
• Synonyms: 2-(2-isopropylphenoxy)-2-methylpropanoic acid; 2-(2-Isopropyl-phenoxy)-2-methyl-propionic acid

Database IDs

• CAS Number: 669726-38-9
• MDL Number: MFCD03422289
• PubChem SID: 160982183
• PubChem CID: 1532492

CALCULATED PROPERTIES

• Acid pKa: 4.100358
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1266959
• LogD (pH = 7.4): 0.44138312
• Log P: 3.5400972
• Molar Refractivity: 62.0038 cm^3
• Polarizability: 24.327393 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false