2,2-dimethyl-3-(2-methylpropoxy)cyclobutan-1-one

• ChemBase ID: 277334
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: C1(C(=O)CC1OCC(C)C)(C)C
• Canonical SMILES: CC(COC1CC(=O)C1(C)C)C
• InChI: InChI=1S/C10H18O2/c1-7(2)6-12-9-5-8(11)10(9,3)4/h7,9H,5-6H2,1-4H3
• InChIKey: XWHNGZJGGCPHFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-(2-methylpropoxy)cyclobutan-1-one
• IUPAC Traditional name: 2,2-dimethyl-3-(2-methylpropoxy)cyclobutan-1-one
• Synonyms: 2,2-dimethyl-3-(2-methylpropoxy)cyclobutan-1-one

Database IDs

• MDL Number: MFCD19686421
• PubChem SID: 164333244
• PubChem CID: 54594613

CALCULATED PROPERTIES

• Acid pKa: 17.164454
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5105836
• LogD (pH = 7.4): 2.5105836
• Log P: 2.5105836
• Molar Refractivity: 47.9778 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): 2.415

Product Information

• Purity: 95%