(2E)-3-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]prop-2-enoic acid

• ChemBase ID: 39687
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: C(#C)COc1c(cc(/C=C/C(=O)O)cc1)OC
• Canonical SMILES: C#CCOc1ccc(cc1OC)/C=C/C(=O)O
• InChI: InChI=1S/C13H12O4/c1-3-8-17-11-6-4-10(5-7-13(14)15)9-12(11)16-2/h1,4-7,9H,8H2,2H3,(H,14,15)/b7-5+
• InChIKey: BJMVRUIGQYIBKW-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]prop-2-enoic acid
• Synonyms: 3-[3-Methoxy-4-(2-propynyloxy)phenyl]acrylic acid

Database IDs

• MDL Number: MFCD02379952
• PubChem SID: 161002994
• PubChem CID: 2068119

CALCULATED PROPERTIES

• Acid pKa: 3.7390435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28774267
• LogD (pH = 7.4): -1.2404927
• Log P: 2.0488267
• Molar Refractivity: 63.5665 cm^3
• Polarizability: 23.831188 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207 °C; 205-207°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%