4-(4-tert-butyl-2-methylphenoxy)butanoic acid

• ChemBase ID: 240174
• Molecular Formular: C15H22O3
• Molecular Mass: 250.33338
• Monoisotopic Mass: 250.15689456
• SMILES: c1(cc(c(cc1)OCCCC(=O)O)C)C(C)(C)C
• Canonical SMILES: OC(=O)CCCOc1ccc(cc1C)C(C)(C)C
• InChI: InChI=1S/C15H22O3/c1-11-10-12(15(2,3)4)7-8-13(11)18-9-5-6-14(16)17/h7-8,10H,5-6,9H2,1-4H3,(H,16,17)
• InChIKey: DBENJXOKYASJSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-tert-butyl-2-methylphenoxy)butanoic acid
• IUPAC Traditional name: 4-(4-tert-butyl-2-methylphenoxy)butanoic acid
• Synonyms: 4-(4-tert-butyl-2-methylphenoxy)butanoic acid

Database IDs

• MDL Number: MFCD11549133
• PubChem SID: 164296084
• PubChem CID: 43351535

CALCULATED PROPERTIES

• Acid pKa: 4.327475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6788373
• LogD (pH = 7.4): 0.93488926
• Log P: 3.8777094
• Molar Refractivity: 71.7673 cm^3
• Polarizability: 27.930857 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.363

Product Information

• Purity: 95%