2-methyl-3-oxocyclopent-1-en-1-yl acetate

• ChemBase ID: 293113
• Molecular Formular: C8H10O3
• Molecular Mass: 154.1632
• Monoisotopic Mass: 154.06299418
• SMILES: CC(=O)OC1=C(C)C(=O)CC1
• Canonical SMILES: CC(=O)OC1=C(C)C(=O)CC1
• InChI: InChI=1S/C8H10O3/c1-5-7(10)3-4-8(5)11-6(2)9/h3-4H2,1-2H3
• InChIKey: DUIRHXRIXGWVJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-oxocyclopent-1-en-1-yl acetate
• IUPAC Traditional name: 2-methyl-3-oxocyclopent-1-en-1-yl acetate
• Synonyms: 2-Methyl-3-oxocyclopent-1-en-1-yl acetate

Database IDs

• CAS Number: 3883-57-6
• MDL Number: MFCD10566411
• PubChem SID: 180678644
• PubChem CID: 13810049

CALCULATED PROPERTIES

• Acid pKa: 18.475826
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5210715
• LogD (pH = 7.4): 0.5210715
• Log P: 0.5210715
• Molar Refractivity: 40.2946 cm^3
• Polarizability: 15.368902 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%