methyl 2-(2-oxocyclohexyl)acetate

• ChemBase ID: 247504
• Molecular Formular: C9H14O3
• Molecular Mass: 170.20566
• Monoisotopic Mass: 170.09429431
• SMILES: C(=O)(CC1C(=O)CCCC1)OC
• Canonical SMILES: COC(=O)CC1CCCCC1=O
• InChI: InChI=1S/C9H14O3/c1-12-9(11)6-7-4-2-3-5-8(7)10/h7H,2-6H2,1H3
• InChIKey: KSINVKZRNOJNNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09030137
• PubChem SID: 164303414
• PubChem CID: 587026

CALCULATED PROPERTIES

• Acid pKa: 18.347883
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3014015
• LogD (pH = 7.4): 1.3014015
• Log P: 1.3014015
• Molar Refractivity: 43.8574 cm^3
• Polarizability: 17.447 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.1

Product Information

• Purity: 95%