methyl 2-{2-[(2Z)-but-2-en-1-yl]-4-oxocyclopentyl}acetate

• ChemBase ID: 287341
• Molecular Formular: C12H18O3
• Molecular Mass: 210.26952
• Monoisotopic Mass: 210.12559444
• SMILES: O=C1CC(C/C=C\C)C(CC(=O)OC)C1
• Canonical SMILES: C/C=C\CC1CC(=O)CC1CC(=O)OC
• InChI: InChI=1S/C12H18O3/c1-3-4-5-9-6-11(13)7-10(9)8-12(14)15-2/h3-4,9-10H,5-8H2,1-2H3/b4-3-
• InChIKey: JYZHNYACTQVZBM-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-[(2Z)-but-2-en-1-yl]-4-oxocyclopentyl}acetate
• IUPAC Traditional name: methyl 2-{2-[(2Z)-but-2-en-1-yl]-4-oxocyclopentyl}acetate
• Synonyms: Methyl jasmonate

Database IDs

• CAS Number: 1211-29-6
• MDL Number: MFCD00151382
• PubChem SID: 180672872
• PubChem CID: 52982819

CALCULATED PROPERTIES

• Acid pKa: 19.702522
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8596691
• LogD (pH = 7.4): 1.8596691
• Log P: 1.8596691
• Molar Refractivity: 58.6987 cm^3
• Polarizability: 22.704977 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%