2-(3,5-dimethylphenoxy)-2-methylpropanoic acid

• ChemBase ID: 25720
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: C(C(=O)O)(Oc1cc(cc(c1)C)C)(C)C
• Canonical SMILES: OC(=O)C(Oc1cc(C)cc(c1)C)(C)C
• InChI: InChI=1S/C12H16O3/c1-8-5-9(2)7-10(6-8)15-12(3,4)11(13)14/h5-7H,1-4H3,(H,13,14)
• InChIKey: SXWGTMNDGSAUON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethylphenoxy)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(3,5-dimethylphenoxy)-2-methylpropanoic acid
• Synonyms: 2-(3,5-Dimethylphenoxy)-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD03422274
• PubChem SID: 160989027
• PubChem CID: 19619684

CALCULATED PROPERTIES

• Acid pKa: 4.0801353
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8892173
• LogD (pH = 7.4): 0.21061102
• Log P: 3.3219306
• Molar Refractivity: 57.8954 cm^3
• Polarizability: 22.41291 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false