ethyl 2-oxo-2-(3,3,5-trimethyl-2-oxocyclopentyl)acetate

• ChemBase ID: 84335
• Molecular Formular: C12H18O4
• Molecular Mass: 226.26892
• Monoisotopic Mass: 226.12050906
• SMILES: O=C1C(C(=O)C(=O)OCC)C(CC1(C)C)C
• Canonical SMILES: CCOC(=O)C(=O)C1C(C)CC(C1=O)(C)C
• InChI: InChI=1S/C12H18O4/c1-5-16-11(15)9(13)8-7(2)6-12(3,4)10(8)14/h7-8H,5-6H2,1-4H3
• InChIKey: VWHIMBJTHCMOOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxo-2-(3,3,5-trimethyl-2-oxocyclopentyl)acetate
• IUPAC Traditional name: ethyl 2-oxo-2-(3,3,5-trimethyl-2-oxocyclopentyl)acetate
• Synonyms: ethyl 2-oxo-2-(3,3,5-trimethyl-2-oxocyclopentyl)acetate

Database IDs

• MDL Number: MFCD00125096
• PubChem SID: 162071451
• PubChem CID: 2781907

CALCULATED PROPERTIES

• Acid pKa: 4.0328097
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7989097
• LogD (pH = 7.4): 1.1130241
• Log P: 3.1895792
• Molar Refractivity: 58.4259 cm^3
• Polarizability: 23.059357 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true