1-(2,2,3,3-tetramethylcyclopropyl)ethan-1-one

• ChemBase ID: 241652
• Molecular Formular: C9H16O
• Molecular Mass: 140.22274
• Monoisotopic Mass: 140.12011513
• SMILES: C1(C(C1C(=O)C)(C)C)(C)C
• Canonical SMILES: CC(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C9H16O/c1-6(10)7-8(2,3)9(7,4)5/h7H,1-5H3
• InChIKey: FDQDDHZRPQVKAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2,3,3-tetramethylcyclopropyl)ethan-1-one
• IUPAC Traditional name: 1-(2,2,3,3-tetramethylcyclopropyl)ethanone
• Synonyms: 1-(2,2,3,3-tetramethylcyclopropyl)ethan-1-one

Database IDs

• MDL Number: MFCD19300882
• PubChem SID: 164297562
• PubChem CID: 10630588

CALCULATED PROPERTIES

• Acid pKa: 19.329475
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0602086
• LogD (pH = 7.4): 2.0602086
• Log P: 2.0602086
• Molar Refractivity: 41.6414 cm^3
• Polarizability: 16.652328 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.972

Product Information

• Purity: 95%