3,4-dimethylcyclopent-2-en-1-one

• ChemBase ID: 798261
• Molecular Formular: C7H10O
• Molecular Mass: 110.1537
• Monoisotopic Mass: 110.07316494
• SMILES: C1(=O)C=C(C(C1)C)C
• Canonical SMILES: O=C1C=C(C(C1)C)C
• InChI: InChI=1S/C7H10O/c1-5-3-7(8)4-6(5)2/h3,6H,4H2,1-2H3
• InChIKey: XSOSLVVAKBKYRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethylcyclopent-2-en-1-one
• IUPAC Traditional name: 3,4-dimethylcyclopent-2-en-1-one
• Synonyms: 3,4-dimethylcyclopent-2-en-1-one

Database IDs

• CAS Number: 30434-64-1

CALCULATED PROPERTIES

• Acid pKa: 17.843508
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5718294
• LogD (pH = 7.4): 1.5718294
• Log P: 1.5718294
• Molar Refractivity: 33.5703 cm^3
• Polarizability: 12.725457 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%