2,5-dimethoxy-4-methylphenol

• ChemBase ID: 80264
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: Oc1cc(c(cc1OC)C)OC
• Canonical SMILES: COc1cc(O)c(cc1C)OC
• InChI: InChI=1S/C9H12O3/c1-6-4-9(12-3)7(10)5-8(6)11-2/h4-5,10H,1-3H3
• InChIKey: XBFQZUPPEMZVRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethoxy-4-methylphenol
• IUPAC Traditional name: 2,5-dimethoxy-4-methylphenol
• Synonyms: 2,5-dimethoxy-4-methylphenol

Database IDs

• MDL Number: MFCD00829468
• PubChem SID: 162067384
• PubChem CID: 2775958

CALCULATED PROPERTIES

• Acid pKa: 10.317937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8677528
• LogD (pH = 7.4): 1.8672384
• Log P: 1.8677593
• Molar Refractivity: 46.0065 cm^3
• Polarizability: 17.74092 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true