3-hydroxy-5-(2-hydroxyphenyl)cyclohex-2-en-1-one

• ChemBase ID: 59533
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: C1=C(CC(CC1=O)c1c(cccc1)O)O
• Canonical SMILES: OC1=CC(=O)CC(C1)c1ccccc1O
• InChI: InChI=1S/C12H12O3/c13-9-5-8(6-10(14)7-9)11-3-1-2-4-12(11)15/h1-4,7-8,13,15H,5-6H2
• InChIKey: VWPFVUWYRJREIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-(2-hydroxyphenyl)cyclohex-2-en-1-one
• IUPAC Traditional name: 3-hydroxy-5-(2-hydroxyphenyl)cyclohex-2-en-1-one
• Synonyms: 3-Hydroxy-5-(2-hydroxyphenyl)cyclohex-2-en-1-one

Database IDs

• MDL Number: MFCD12827668
• PubChem SID: 162064296
• PubChem CID: 50998321

CALCULATED PROPERTIES

• Acid pKa: 8.4883375
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7760757
• LogD (pH = 7.4): 1.7421745
• Log P: 1.7765211
• Molar Refractivity: 58.0115 cm^3
• Polarizability: 21.703573 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false