methyl 2-[2-(2-methoxy-2-oxoethoxy)-4-methylphenoxy]acetate

• ChemBase ID: 798041
• Molecular Formular: C13H16O6
• Molecular Mass: 268.26254
• Monoisotopic Mass: 268.09468823
• SMILES: C(C(=O)OC)Oc1c(ccc(c1)C)OCC(=O)OC
• Canonical SMILES: COC(=O)COc1cc(C)ccc1OCC(=O)OC
• InChI: InChI=1S/C13H16O6/c1-9-4-5-10(18-7-12(14)16-2)11(6-9)19-8-13(15)17-3/h4-6H,7-8H2,1-3H3
• InChIKey: INCGXCFQGBLZHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-(2-methoxy-2-oxoethoxy)-4-methylphenoxy]acetate
• IUPAC Traditional name: methyl 2-[2-(2-methoxy-2-oxoethoxy)-4-methylphenoxy]acetate
• Synonyms: (2-Methoxycarbonylmethoxy-5-methyl-phenoxy)-acetic acid methyl ester

Database IDs

• CAS Number: 52589-39-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4190794
• LogD (pH = 7.4): 1.4190794
• Log P: 1.4190794
• Molar Refractivity: 65.733 cm^3
• Polarizability: 26.116514 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%