3-(3,4-dimethoxyphenyl)propane-1,2-diol

• ChemBase ID: 306330
• Molecular Formular: C11H16O4
• Molecular Mass: 212.24234
• Monoisotopic Mass: 212.10485899
• SMILES: c1(c(ccc(c1)CC(CO)O)OC)OC
• Canonical SMILES: OCC(Cc1ccc(c(c1)OC)OC)O
• InChI: InChI=1S/C11H16O4/c1-14-10-4-3-8(5-9(13)7-12)6-11(10)15-2/h3-4,6,9,12-13H,5,7H2,1-2H3
• InChIKey: NZKYZDCTLPYISK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)propane-1,2-diol
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)propane-1,2-diol
• Synonyms: Methyleugenolglycol

Database IDs

• CAS Number: 26509-45-5

CALCULATED PROPERTIES

• Acid pKa: 14.197564
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5488798
• LogD (pH = 7.4): 0.5488797
• Log P: 0.5488798
• Molar Refractivity: 56.5178 cm^3
• Polarizability: 22.07057 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder