methyl 3-(1-hydroxy-2-methoxy-2-oxoethyl)benzoate

• ChemBase ID: 240716
• Molecular Formular: C11H12O5
• Molecular Mass: 224.20998
• Monoisotopic Mass: 224.06847348
• SMILES: C(=O)(c1cc(C(C(=O)OC)O)ccc1)OC
• Canonical SMILES: COC(=O)c1cccc(c1)C(C(=O)OC)O
• InChI: InChI=1S/C11H12O5/c1-15-10(13)8-5-3-4-7(6-8)9(12)11(14)16-2/h3-6,9,12H,1-2H3
• InChIKey: UWBLWOABFXTUQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1-hydroxy-2-methoxy-2-oxoethyl)benzoate
• IUPAC Traditional name: methyl 3-(1-hydroxy-2-methoxy-2-oxoethyl)benzoate
• Synonyms: methyl 3-(1-hydroxy-2-methoxy-2-oxoethyl)benzoate

Database IDs

• MDL Number: MFCD22392202
• PubChem SID: 164296626
• PubChem CID: 57854902

CALCULATED PROPERTIES

• Acid pKa: 11.82343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0452064
• LogD (pH = 7.4): 1.0451903
• Log P: 1.0452067
• Molar Refractivity: 55.4982 cm^3
• Polarizability: 21.722776 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.024

Product Information

• Purity: 95%