3-methoxy-2,2,4-trimethylcyclobutan-1-one

• ChemBase ID: 245363
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C1(C(=O)C(C1OC)C)(C)C
• Canonical SMILES: COC1C(C)C(=O)C1(C)C
• InChI: InChI=1S/C8H14O2/c1-5-6(9)8(2,3)7(5)10-4/h5,7H,1-4H3
• InChIKey: TYKLBHRYEGJSEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144049
• PubChem SID: 164301273
• PubChem CID: 71757698

CALCULATED PROPERTIES

• Acid pKa: 17.645864
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8092667
• LogD (pH = 7.4): 1.8092667
• Log P: 1.8092667
• Molar Refractivity: 38.8081 cm^3
• Polarizability: 15.5047455 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.617

Product Information

• Purity: 95%