2,2-diethyl-3-methoxycyclobutan-1-one

• ChemBase ID: 239109
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: C1(C(=O)CC1OC)(CC)CC
• Canonical SMILES: COC1CC(=O)C1(CC)CC
• InChI: InChI=1S/C9H16O2/c1-4-9(5-2)7(10)6-8(9)11-3/h8H,4-6H2,1-3H3
• InChIKey: ZKVKBFLJQRIBKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diethyl-3-methoxycyclobutan-1-one
• IUPAC Traditional name: 2,2-diethyl-3-methoxycyclobutan-1-one
• Synonyms: 2,2-diethyl-3-methoxycyclobutan-1-one

Database IDs

• MDL Number: MFCD21755689
• PubChem SID: 164295019
• PubChem CID: 66367012

CALCULATED PROPERTIES

• Acid pKa: 17.032597
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1554177
• LogD (pH = 7.4): 2.1554177
• Log P: 2.1554177
• Molar Refractivity: 43.4356 cm^3
• Polarizability: 17.343075 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.156

Product Information

• Purity: 95%