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

• ChemBase ID: 194612
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: c1(C(=O)C(=O)C)cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C(=O)C
• InChI: InChI=1S/C11H12O4/c1-7(12)11(13)8-4-5-9(14-2)10(6-8)15-3/h4-6H,1-3H3
• InChIKey: CWGHXUXZAZZJAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)propane-1,2-dione
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)propane-1,2-dione

Database IDs

• PubChem SID: 164250522
• PubChem CID: 1748229

CALCULATED PROPERTIES

• Acid pKa: 16.928562
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5047705
• LogD (pH = 7.4): 1.5047705
• Log P: 1.5047705
• Molar Refractivity: 54.7332 cm^3
• Polarizability: 21.039255 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds