ethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

• ChemBase ID: 168487
• Molecular Formular: C16H22O3
• Molecular Mass: 262.34408
• Monoisotopic Mass: 262.15689456
• SMILES: C1CCCC(C1)C(c1ccccc1)(O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(c1ccccc1)(C1CCCCC1)O
• InChI: InChI=1S/C16H22O3/c1-2-19-15(17)16(18,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3,5-6,9-10,14,18H,2,4,7-8,11-12H2,1H3
• InChIKey: OKSWMMZQZJBIKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
• IUPAC Traditional name: ethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
• Synonyms: α-Cyclohexyl-α-hydroxy-benzeneacetic Acid Ethyl Ester; Ethyl α-Cyclohexylmandelate; Ethyl 2-Cyclohexyl-2-hydroxyphenylacetate

Database IDs

• CAS Number: 31197-69-0
• PubChem SID: 162262619
• PubChem CID: 4156543

CALCULATED PROPERTIES

• Acid pKa: 11.536565
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5887785
• LogD (pH = 7.4): 3.5887473
• Log P: 3.588779
• Molar Refractivity: 73.9312 cm^3
• Polarizability: 29.390266 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ether; Methanol; Toluene
• Apperance: Light Yellow Oil