methyl 3-(2-hydroxy-5-methylphenyl)-3-oxopropanoate

• ChemBase ID: 173810
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: c1c(cc(c(c1)O)C(=O)CC(=O)OC)C
• Canonical SMILES: COC(=O)CC(=O)c1cc(C)ccc1O
• InChI: InChI=1S/C11H12O4/c1-7-3-4-9(12)8(5-7)10(13)6-11(14)15-2/h3-5,12H,6H2,1-2H3
• InChIKey: COOHXHMGZWQNHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-hydroxy-5-methylphenyl)-3-oxopropanoate
• IUPAC Traditional name: methyl 3-(2-hydroxy-5-methylphenyl)-3-oxopropanoate
• Synonyms: 2-Hydroxy-5-methyl-β-oxo-benzenepropanoic Acid Methyl Ester; Methyl 3-(4-Hydroxy-benzyl)-3-oxopropanoate

Database IDs

• PubChem SID: 164229720
• PubChem CID: 71750389

CALCULATED PROPERTIES

• Acid pKa: 10.245896
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4288642
• LogD (pH = 7.4): 2.4282558
• Log P: 2.4288719
• Molar Refractivity: 54.5961 cm^3
• Polarizability: 20.915495 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Off-white Solid