3-(tert-butoxy)cyclobutan-1-one

• ChemBase ID: 248305
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C1(=O)CC(C1)OC(C)(C)C
• Canonical SMILES: CC(OC1CC(=O)C1)(C)C
• InChI: InChI=1S/C8H14O2/c1-8(2,3)10-7-4-6(9)5-7/h7H,4-5H2,1-3H3
• InChIKey: URYFBVQQZFUJSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tert-butoxy)cyclobutan-1-one
• IUPAC Traditional name: 3-(tert-butoxy)cyclobutan-1-one
• Synonyms: 3-(tert-butoxy)cyclobutan-1-one

Database IDs

• MDL Number: MFCD21755801
• PubChem SID: 164304215
• PubChem CID: 19930911

CALCULATED PROPERTIES

• Acid pKa: 17.39414
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2212394
• LogD (pH = 7.4): 1.2212394
• Log P: 1.2212394
• Molar Refractivity: 38.9637 cm^3
• Polarizability: 15.5047455 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.157

Product Information

• Purity: 95%