(2E)-3-[3-(ethoxymethyl)-4-methoxyphenyl]prop-2-enoic acid

• ChemBase ID: 33748
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: c1(c(ccc(/C=C/C(=O)O)c1)OC)COCC
• Canonical SMILES: CCOCc1cc(/C=C/C(=O)O)ccc1OC
• InChI: InChI=1S/C13H16O4/c1-3-17-9-11-8-10(5-7-13(14)15)4-6-12(11)16-2/h4-8H,3,9H2,1-2H3,(H,14,15)/b7-5+
• InChIKey: IIXUZUCKRQSYPN-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3-(ethoxymethyl)-4-methoxyphenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3-(ethoxymethyl)-4-methoxyphenyl]prop-2-enoic acid
• Synonyms: (2E)-3-[3-(Ethoxymethyl)-4-methoxyphenyl]-acrylic acid

Database IDs

• MDL Number: MFCD06801487
• PubChem SID: 160997055
• PubChem CID: 6085382

CALCULATED PROPERTIES

• Acid pKa: 3.9548604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.65813464
• LogD (pH = 7.4): -0.97338617
• Log P: 2.2109997
• Molar Refractivity: 65.8388 cm^3
• Polarizability: 24.930227 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false