1-[4-methoxy-3-(methoxymethyl)phenyl]ethan-1-one

• ChemBase ID: 243409
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(cc(C(=O)C)ccc1OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)C(=O)C
• InChI: InChI=1S/C11H14O3/c1-8(12)9-4-5-11(14-3)10(6-9)7-13-2/h4-6H,7H2,1-3H3
• InChIKey: JAXXEGLPTVXHSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methoxy-3-(methoxymethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-methoxy-3-(methoxymethyl)phenyl]ethanone
• Synonyms: 1-[4-methoxy-3-(methoxymethyl)phenyl]ethanone

Database IDs

• MDL Number: MFCD06378218
• PubChem SID: 164299319
• PubChem CID: 2525930

CALCULATED PROPERTIES

• Acid pKa: 16.23144
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2489988
• LogD (pH = 7.4): 1.2489988
• Log P: 1.2489988
• Molar Refractivity: 54.4911 cm^3
• Polarizability: 20.949736 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.579

Product Information

• Purity: 95%