2-methyl-2-[4-(propan-2-yl)phenoxy]propanoic acid

• ChemBase ID: 25726
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: C(C(=O)O)(Oc1ccc(cc1)C(C)C)(C)C
• Canonical SMILES: CC(c1ccc(cc1)OC(C(=O)O)(C)C)C
• InChI: InChI=1S/C13H18O3/c1-9(2)10-5-7-11(8-6-10)16-13(3,4)12(14)15/h5-9H,1-4H3,(H,14,15)
• InChIKey: KPJWETIJBZKRPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-[4-(propan-2-yl)phenoxy]propanoic acid
• IUPAC Traditional name: 2-(4-isopropylphenoxy)-2-methylpropanoic acid
• Synonyms: 2-(4-Isopropylphenoxy)-2-methylpropanoic acid

Database IDs

• CAS Number: 669747-64-2
• MDL Number: MFCD03422278
• PubChem SID: 160989033
• PubChem CID: 1532102

CALCULATED PROPERTIES

• Acid pKa: 4.081526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1087122
• LogD (pH = 7.4): 0.42963704
• Log P: 3.5400972
• Molar Refractivity: 62.0038 cm^3
• Polarizability: 24.325863 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