methyl 3,5-dihydroxy-4-methylbenzoate

• ChemBase ID: 243427
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: c1(c(cc(C(=O)OC)cc1O)O)C
• Canonical SMILES: COC(=O)c1cc(O)c(c(c1)O)C
• InChI: InChI=1S/C9H10O4/c1-5-7(10)3-6(4-8(5)11)9(12)13-2/h3-4,10-11H,1-2H3
• InChIKey: YVVWRFQRKJIERW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5-dihydroxy-4-methylbenzoate
• IUPAC Traditional name: methyl 3,5-dihydroxy-4-methylbenzoate
• Synonyms: methyl 3,5-dihydroxy-4-methylbenzoate

Database IDs

• MDL Number: MFCD00061125
• PubChem SID: 164299337
• PubChem CID: 11458051

CALCULATED PROPERTIES

• Acid pKa: 9.327255
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8829494
• LogD (pH = 7.4): 1.8779396
• Log P: 1.8830135
• Molar Refractivity: 47.0863 cm^3
• Polarizability: 17.775824 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.879

Product Information

• Purity: 95%