(2E)-3-[4-methoxy-3-(methoxymethyl)phenyl]prop-2-enoic acid

• ChemBase ID: 33746
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c1(c(ccc(/C=C/C(=O)O)c1)OC)COC
• Canonical SMILES: COCc1cc(/C=C/C(=O)O)ccc1OC
• InChI: InChI=1S/C12H14O4/c1-15-8-10-7-9(4-6-12(13)14)3-5-11(10)16-2/h3-7H,8H2,1-2H3,(H,13,14)/b6-4+
• InChIKey: BKDFDLLRXKPDKI-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-methoxy-3-(methoxymethyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-methoxy-3-(methoxymethyl)phenyl]prop-2-enoic acid
• Synonyms: (2E)-3-[4-Methoxy-3-(methoxymethyl)phenyl]-acrylic acid

Database IDs

• MDL Number: MFCD06801491
• PubChem SID: 160997053
• PubChem CID: 6085407

CALCULATED PROPERTIES

• Acid pKa: 4.074916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41648936
• LogD (pH = 7.4): -1.2603457
• Log P: 1.8541918
• Molar Refractivity: 61.0902 cm^3
• Polarizability: 23.094065 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false