2-hydroxyethyl 2-hydroxy-2,2-diphenylacetate

• ChemBase ID: 121529
• Molecular Formular: C16H16O4
• Molecular Mass: 272.29584
• Monoisotopic Mass: 272.10485899
• SMILES: C(C(=O)OCCO)(c1ccccc1)(c1ccccc1)O
• Canonical SMILES: OCCOC(=O)C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C16H16O4/c17-11-12-20-15(18)16(19,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,17,19H,11-12H2
• InChIKey: CLHOVMVZRDSMKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxyethyl 2-hydroxy-2,2-diphenylacetate
• IUPAC Traditional name: 2-hydroxyethyl 2-hydroxy-2,2-diphenylacetate
• Synonyms: 2-hydroxyethyl 2-hydroxy-2,2-diphenylacetate

Database IDs

• PubChem SID: 162215882
• PubChem CID: 1911032

CALCULATED PROPERTIES

• Acid pKa: 11.0500145
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0133379
• LogD (pH = 7.4): 2.013242
• Log P: 2.013339
• Molar Refractivity: 74.5435 cm^3
• Polarizability: 29.277596 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true