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

• ChemBase ID: 272535
• Molecular Formular: C14H20O3
• Molecular Mass: 236.3068
• Monoisotopic Mass: 236.1412445
• SMILES: O(C(C(=O)O)C(C)C)c1c(C(C)C)cccc1
• Canonical SMILES: CC(C(C(=O)O)Oc1ccccc1C(C)C)C
• InChI: InChI=1S/C14H20O3/c1-9(2)11-7-5-6-8-12(11)17-13(10(3)4)14(15)16/h5-10,13H,1-4H3,(H,15,16)
• InChIKey: ZFNWRAZXXUJTAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-[2-(propan-2-yl)phenoxy]butanoic acid
• IUPAC Traditional name: 2-(2-isopropylphenoxy)-3-methylbutanoic acid
• Synonyms: 3-methyl-2-[2-(propan-2-yl)phenoxy]butanoic acid

Database IDs

• MDL Number: MFCD09705894
• PubChem SID: 164328445
• PubChem CID: 20986458

CALCULATED PROPERTIES

• Acid pKa: 4.1981997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.674437
• LogD (pH = 7.4): 0.9601458
• Log P: 3.9948266
• Molar Refractivity: 66.2861 cm^3
• Polarizability: 26.167704 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.614

Product Information

• Purity: 95%