(2S,3R)-3-ethoxy-2-methoxycyclobutan-1-one

• ChemBase ID: 249211
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: C1(=O)[C@H]([C@@H](C1)OCC)OC
• Canonical SMILES: CCO[C@@H]1CC(=O)[C@H]1OC
• InChI: InChI=1S/C7H12O3/c1-3-10-6-4-5(8)7(6)9-2/h6-7H,3-4H2,1-2H3/t6-,7-/m1/s1
• InChIKey: KMEDOJXSKLWINH-RNFRBKRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-ethoxy-2-methoxycyclobutan-1-one
• IUPAC Traditional name: (2S,3R)-3-ethoxy-2-methoxycyclobutan-1-one
• Synonyms: (2S,3R)-3-ethoxy-2-methoxycyclobutan-1-one

Database IDs

• PubChem SID: 164305121
• PubChem CID: 71758692

CALCULATED PROPERTIES

• Acid pKa: 14.555928
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.45205584
• LogD (pH = 7.4): 0.4520558
• Log P: 0.45205584
• Molar Refractivity: 35.9961 cm^3
• Polarizability: 14.39813 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.301

Product Information

• Purity: 95%