(2E)-3-[4-(tert-butoxy)phenyl]prop-2-enoic acid

• ChemBase ID: 813239
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: C(=O)(O)/C=C/c1ccc(cc1)OC(C)(C)C
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)OC(C)(C)C
• InChI: InChI=1S/C13H16O3/c1-13(2,3)16-11-7-4-10(5-8-11)6-9-12(14)15/h4-9H,1-3H3,(H,14,15)/b9-6+
• InChIKey: MXTBLBLMCCFGDO-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(tert-butoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(tert-butoxy)phenyl]prop-2-enoic acid
• Synonyms: (3E)-3-(4-TERT-BUTOXY-PHENYL)ACRYLIC ACID

Database IDs

• CAS Number: 364778-12-1

CALCULATED PROPERTIES

• Acid pKa: 3.711981
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2451429
• LogD (pH = 7.4): -0.2682321
• Log P: 3.0323746
• Molar Refractivity: 63.3287 cm^3
• Polarizability: 24.231798 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%