(2E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoic acid

• ChemBase ID: 232383
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: C(=O)(/C=C/c1cc(c(cc1)OCCC)OC)O
• Canonical SMILES: CCCOc1ccc(cc1OC)/C=C/C(=O)O
• InChI: InChI=1S/C13H16O4/c1-3-8-17-11-6-4-10(5-7-13(14)15)9-12(11)16-2/h4-7,9H,3,8H2,1-2H3,(H,14,15)/b7-5+
• InChIKey: QLWJYHRZUFQUDK-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01848840
• PubChem SID: 164288293
• PubChem CID: 1563374

CALCULATED PROPERTIES

• Acid pKa: 3.7583005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.95759577
• LogD (pH = 7.4): -0.58096313
• Log P: 2.7000742
• Molar Refractivity: 65.2589 cm^3
• Polarizability: 24.92183 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 2.955

Product Information

• Purity: 95%