2-methyl-5-oxocyclopent-1-en-1-yl butanoate

• ChemBase ID: 293115
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: CCCC(=O)OC1=C(C)CCC1=O
• Canonical SMILES: CCCC(=O)OC1=C(C)CCC1=O
• InChI: InChI=1S/C10H14O3/c1-3-4-9(12)13-10-7(2)5-6-8(10)11/h3-6H2,1-2H3
• InChIKey: SUJWBOKDKMEAOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-oxocyclopent-1-en-1-yl butanoate
• IUPAC Traditional name: 2-methyl-5-oxocyclopent-1-en-1-yl butanoate
• Synonyms: 2-Methyl-5-oxocyclopent-1-en-1-yl butyrate

Database IDs

• CAS Number: 68227-51-0
• MDL Number: MFCD00798052
• PubChem SID: 180678646
• PubChem CID: 109828

CALCULATED PROPERTIES

• Acid pKa: 18.741104
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8220835
• LogD (pH = 7.4): 1.8220835
• Log P: 1.8220835
• Molar Refractivity: 49.3685 cm^3
• Polarizability: 19.032686 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%