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

• ChemBase ID: 18556
• Molecular Formular: C14H20O3
• Molecular Mass: 236.3068
• Monoisotopic Mass: 236.1412445
• SMILES: c1(OC(C(=O)O)(C)C)c(ccc(c1)C)C(C)C
• Canonical SMILES: Cc1ccc(c(c1)OC(C(=O)O)(C)C)C(C)C
• InChI: InChI=1S/C14H20O3/c1-9(2)11-7-6-10(3)8-12(11)17-14(4,5)13(15)16/h6-9H,1-5H3,(H,15,16)
• InChIKey: KUVBUGMRSPUHHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 97283-84-6
• MDL Number: MFCD03422290
• PubChem SID: 160981863
• PubChem CID: 1532524

CALCULATED PROPERTIES

• Acid pKa: 4.187466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7229638
• LogD (pH = 7.4): 1.011573
• Log P: 4.0535183
• Molar Refractivity: 67.045 cm^3
• Polarizability: 26.090513 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