(2E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoic acid

• ChemBase ID: 238019
• Molecular Formular: C14H16O4
• Molecular Mass: 248.27444
• Monoisotopic Mass: 248.10485899
• SMILES: c12c(cc(c(/C=C/C(=O)O)c2)OCC)CC(O1)C
• Canonical SMILES: CCOc1cc2CC(Oc2cc1/C=C/C(=O)O)C
• InChI: InChI=1S/C14H16O4/c1-3-17-12-8-11-6-9(2)18-13(11)7-10(12)4-5-14(15)16/h4-5,7-9H,3,6H2,1-2H3,(H,15,16)/b5-4+
• InChIKey: IEVIGEWGDQZBOB-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acrylic acid

Database IDs

• MDL Number: MFCD06496436
• PubChem SID: 164293929
• PubChem CID: 5916536

CALCULATED PROPERTIES

• Acid pKa: 4.0220222
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1456652
• LogD (pH = 7.4): -0.51228714
• Log P: 2.6340153
• Molar Refractivity: 68.4633 cm^3
• Polarizability: 25.95951 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 3.28

Product Information

• Purity: 95%