methyl 2-hydroxy-2-(2-oxocyclohexyl)acetate

• ChemBase ID: 795911
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: O(C(=O)C(C1C(=O)CCCC1)O)C
• Canonical SMILES: COC(=O)C(C1CCCCC1=O)O
• InChI: InChI=1S/C9H14O4/c1-13-9(12)8(11)6-4-2-3-5-7(6)10/h6,8,11H,2-5H2,1H3
• InChIKey: LUCPXGZDATXHHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-2-(2-oxocyclohexyl)acetate
• IUPAC Traditional name: methyl 2-hydroxy-2-(2-oxocyclohexyl)acetate
• Synonyms: Methyl 2-hydroxy-2-(2-oxocyclohexyl)acetate

Database IDs

• CAS Number: 352547-75-2

CALCULATED PROPERTIES

• Acid pKa: 12.299201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.586243
• LogD (pH = 7.4): 0.58623755
• Log P: 0.58624303
• Molar Refractivity: 45.1956 cm^3
• Polarizability: 18.116941 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%