ethyl 3-hydroxy-3-(4-hydroxyphenyl)propanoate

• ChemBase ID: 244220
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: C(C(=O)OCC)C(c1ccc(cc1)O)O
• Canonical SMILES: CCOC(=O)CC(c1ccc(cc1)O)O
• InChI: InChI=1S/C11H14O4/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6,10,12-13H,2,7H2,1H3
• InChIKey: VFECLPAQJPJOEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-hydroxy-3-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: ethyl 3-hydroxy-3-(4-hydroxyphenyl)propanoate
• Synonyms: ethyl 3-hydroxy-3-(4-hydroxyphenyl)propanoate

Database IDs

• MDL Number: MFCD16749039
• PubChem SID: 164300130
• PubChem CID: 62395048

CALCULATED PROPERTIES

• Acid pKa: 9.472271
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1797498
• LogD (pH = 7.4): 1.1761556
• Log P: 1.1797959
• Molar Refractivity: 54.8267 cm^3
• Polarizability: 21.544643 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.959

Product Information

• Purity: 95%