2-methoxy-1-[4-(oxiran-2-ylmethoxy)phenyl]ethan-1-one

• ChemBase ID: 173085
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c1cc(ccc1C(=O)COC)OCC1CO1
• Canonical SMILES: COCC(=O)c1ccc(cc1)OCC1OC1
• InChI: InChI=1S/C12H14O4/c1-14-8-12(13)9-2-4-10(5-3-9)15-6-11-7-16-11/h2-5,11H,6-8H2,1H3
• InChIKey: CIMRBEXZDRADEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-[4-(oxiran-2-ylmethoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-[4-(oxiran-2-ylmethoxy)phenyl]ethanone
• Synonyms: 2-Methoxy-1-[4-(oxiranylmethoxy)phenyl]ethanone

Database IDs

• CAS Number: 110458-44-1
• PubChem SID: 164228995
• PubChem CID: 46782164

CALCULATED PROPERTIES

• Acid pKa: 17.615482
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0403671
• LogD (pH = 7.4): 1.0403671
• Log P: 1.0403671
• Molar Refractivity: 58.1221 cm^3
• Polarizability: 22.783245 Å^3
• Polar Surface Area: 48.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true