5-(2-ethoxyphenyl)-3-hydroxycyclohex-2-en-1-one

• ChemBase ID: 59532
• Molecular Formular: C14H16O3
• Molecular Mass: 232.27504
• Monoisotopic Mass: 232.10994437
• SMILES: C1=C(CC(CC1=O)c1c(cccc1)OCC)O
• Canonical SMILES: CCOc1ccccc1C1CC(=CC(=O)C1)O
• InChI: InChI=1S/C14H16O3/c1-2-17-14-6-4-3-5-13(14)10-7-11(15)9-12(16)8-10/h3-6,9-10,15H,2,7-8H2,1H3
• InChIKey: FGSUULBFIUGQEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-ethoxyphenyl)-3-hydroxycyclohex-2-en-1-one
• IUPAC Traditional name: 5-(2-ethoxyphenyl)-3-hydroxycyclohex-2-en-1-one
• Synonyms: 5-(2-Ethoxyphenyl)-3-hydroxycyclohex-2-en-1-one

Database IDs

• MDL Number: MFCD18064660
• PubChem SID: 162064295
• PubChem CID: 51342238

CALCULATED PROPERTIES

• Acid pKa: 8.674408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2789326
• LogD (pH = 7.4): 2.2567353
• Log P: 2.2792232
• Molar Refractivity: 67.2424 cm^3
• Polarizability: 25.454603 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false