1-[2-(2-ethoxyethoxy)-6-hydroxyphenyl]ethan-1-one

• ChemBase ID: 79558
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: O=C(c1c(cccc1OCCOCC)O)C
• Canonical SMILES: CCOCCOc1cccc(c1C(=O)C)O
• InChI: InChI=1S/C12H16O4/c1-3-15-7-8-16-11-6-4-5-10(14)12(11)9(2)13/h4-6,14H,3,7-8H2,1-2H3
• InChIKey: UQXOTLVZBQYIMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-ethoxyethoxy)-6-hydroxyphenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-(2-ethoxyethoxy)-6-hydroxyphenyl]ethanone
• Synonyms: 1-[2-(2-ethoxyethoxy)-6-hydroxyphenyl]ethan-1-one

Database IDs

• MDL Number: MFCD00100582
• PubChem SID: 162044321
• PubChem CID: 2775208

CALCULATED PROPERTIES

• Acid pKa: 10.2059555
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0294807
• LogD (pH = 7.4): 2.028816
• Log P: 2.0294893
• Molar Refractivity: 60.697 cm^3
• Polarizability: 23.422445 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true