3-[2-(butan-2-yloxy)phenyl]prop-2-enoic acid

• ChemBase ID: 271038
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: C(=C\C(=O)O)/c1c(OC(CC)C)cccc1
• Canonical SMILES: CCC(Oc1ccccc1/C=C/C(=O)O)C
• InChI: InChI=1S/C13H16O3/c1-3-10(2)16-12-7-5-4-6-11(12)8-9-13(14)15/h4-10H,3H2,1-2H3,(H,14,15)
• InChIKey: YUJZBOIWYIYWLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(butan-2-yloxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[2-(sec-butoxy)phenyl]prop-2-enoic acid
• Synonyms: 3-[2-(butan-2-yloxy)phenyl]prop-2-enoic acid

Database IDs

• MDL Number: MFCD11200583
• PubChem SID: 164326948
• PubChem CID: 43147746

CALCULATED PROPERTIES

• Acid pKa: 4.601328
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3250177
• LogD (pH = 7.4): 0.5489948
• Log P: 3.2743204
• Molar Refractivity: 63.2145 cm^3
• Polarizability: 24.234224 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 3.525

Product Information

• Purity: 95%