2,2-diethyl-3-methoxy-4-methylcyclobutan-1-one

• ChemBase ID: 246200
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: C1(C(=O)C(C1OC)C)(CC)CC
• Canonical SMILES: COC1C(C)C(=O)C1(CC)CC
• InChI: InChI=1S/C10H18O2/c1-5-10(6-2)8(11)7(3)9(10)12-4/h7,9H,5-6H2,1-4H3
• InChIKey: FMUQKVHIGUGGFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diethyl-3-methoxy-4-methylcyclobutan-1-one
• IUPAC Traditional name: 2,2-diethyl-3-methoxy-4-methylcyclobutan-1-one
• Synonyms: 2,2-diethyl-3-methoxy-4-methylcyclobutan-1-one

Database IDs

• MDL Number: MFCD23144246
• PubChem SID: 164302110
• PubChem CID: 71757914

CALCULATED PROPERTIES

• Acid pKa: 17.509882
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.698404
• LogD (pH = 7.4): 2.698404
• Log P: 2.698404
• Molar Refractivity: 48.0101 cm^3
• Polarizability: 19.182886 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.675

Product Information

• Purity: 95%