1-(3-ethyl-2,6-dihydroxyphenyl)ethan-1-one

• ChemBase ID: 79494
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: O=C(c1c(c(ccc1O)CC)O)C
• Canonical SMILES: CCc1ccc(c(c1O)C(=O)C)O
• InChI: InChI=1S/C10H12O3/c1-3-7-4-5-8(12)9(6(2)11)10(7)13/h4-5,12-13H,3H2,1-2H3
• InChIKey: SIPMOJWONWOACW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethyl-2,6-dihydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-ethyl-2,6-dihydroxyphenyl)ethanone
• Synonyms: 1-(3-ethyl-2,6-dihydroxyphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD00100621
• PubChem SID: 162044257
• PubChem CID: 2775143

CALCULATED PROPERTIES

• Acid pKa: 10.2953825
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1817458
• LogD (pH = 7.4): 3.1812043
• Log P: 3.1817527
• Molar Refractivity: 50.0648 cm^3
• Polarizability: 18.889467 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true