4-hydroxy-3,5-dimethoxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one

• ChemBase ID: 304235
• Molecular Formular: C11H14O5
• Molecular Mass: 226.22586
• Monoisotopic Mass: 226.08412355
• SMILES: C1=C(C(C(=CC1=O)OC)(O)CC(=O)C)OC
• Canonical SMILES: COC1=CC(=O)C=C(C1(O)CC(=O)C)OC
• InChI: InChI=1S/C11H14O5/c1-7(12)6-11(14)9(15-2)4-8(13)5-10(11)16-3/h4-5,14H,6H2,1-3H3
• InChIKey: KMNCHTPRXWQOIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3,5-dimethoxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one
• IUPAC Traditional name: 4-hydroxy-3,5-dimethoxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one
• Synonyms: 2,6-Dimethoxy-1-acetonylquinol

Database IDs

• CAS Number: 2215-96-5

CALCULATED PROPERTIES

• Acid pKa: 12.099335
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.73871124
• LogD (pH = 7.4): -0.73871976
• Log P: -0.7387111
• Molar Refractivity: 59.3072 cm^3
• Polarizability: 22.009481 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder