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

• ChemBase ID: 241664
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C1(C(CC1=O)(OC)C)(C)C
• Canonical SMILES: COC1(C)CC(=O)C1(C)C
• InChI: InChI=1S/C8H14O2/c1-7(2)6(9)5-8(7,3)10-4/h5H2,1-4H3
• InChIKey: DAXHMHVNSBLLEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22565889
• PubChem SID: 164297574
• PubChem CID: 71756832

CALCULATED PROPERTIES

• Acid pKa: 17.39613
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5468571
• LogD (pH = 7.4): 1.5468571
• Log P: 1.5468571
• Molar Refractivity: 38.8718 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%