1-[2,4-bis(ethoxymethoxy)-6-hydroxyphenyl]ethan-1-one

• ChemBase ID: 170291
• Molecular Formular: C14H20O6
• Molecular Mass: 284.305
• Monoisotopic Mass: 284.12598836
• SMILES: c1(cc(cc(c1C(=O)C)OCOCC)OCOCC)O
• Canonical SMILES: CCOCOc1cc(OCOCC)c(c(c1)O)C(=O)C
• InChI: InChI=1S/C14H20O6/c1-4-17-8-19-11-6-12(16)14(10(3)15)13(7-11)20-9-18-5-2/h6-7,16H,4-5,8-9H2,1-3H3
• InChIKey: OZFOVZXYRLEVMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,4-bis(ethoxymethoxy)-6-hydroxyphenyl]ethan-1-one
• IUPAC Traditional name: 1-[2,4-bis(ethoxymethoxy)-6-hydroxyphenyl]ethanone
• Synonyms: 1-[2,4-Bis(ethoxymethoxy)-6-hydroxyphenyl]ethanone; 1-[2-Hydroxy-4,6-bis(ethoxymethoxy)phenyl]ethanone

Database IDs

• CAS Number: 128837-25-2
• PubChem SID: 164226201
• PubChem CID: 14629676

CALCULATED PROPERTIES

• Acid pKa: 10.045833
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.40184
• LogD (pH = 7.4): 2.4008796
• Log P: 2.4018524
• Molar Refractivity: 72.5713 cm^3
• Polarizability: 28.5216 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Brown Solid