2,2,5,5-tetramethylcyclopentan-1-one

• ChemBase ID: 112147
• Molecular Formular: C9H16O
• Molecular Mass: 140.22274
• Monoisotopic Mass: 140.12011513
• SMILES: CC1(C)CCC(C)(C)C1=O
• Canonical SMILES: O=C1C(C)(C)CCC1(C)C
• InChI: InChI=1S/C9H16O/c1-8(2)5-6-9(3,4)7(8)10/h5-6H2,1-4H3
• InChIKey: BXYUQRQZHXARGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,5,5-tetramethylcyclopentan-1-one
• IUPAC Traditional name: 2,2,5,5-tetramethylcyclopentan-1-one
• Synonyms: 2,2,5,5-TETRAMETHYLCYCLOPENTANONE

Database IDs

• CAS Number: 4541-35-9
• PubChem SID: 162097416
• PubChem CID: 138287

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2416267
• LogD (pH = 7.4): 3.2416267
• Log P: 3.2416267
• Molar Refractivity: 41.7974 cm^3
• Polarizability: 16.652328 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222726

MP Biomedicals Rare Chemical collection