(2E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoic acid

• ChemBase ID: 246936
• Molecular Formular: C15H16O3
• Molecular Mass: 244.28574
• Monoisotopic Mass: 244.10994437
• SMILES: c1(c(oc2c1cccc2)CCCC)/C=C/C(=O)O
• Canonical SMILES: CCCCc1oc2c(c1/C=C/C(=O)O)cccc2
• InChI: InChI=1S/C15H16O3/c1-2-3-7-13-12(9-10-15(16)17)11-6-4-5-8-14(11)18-13/h4-6,8-10H,2-3,7H2,1H3,(H,16,17)/b10-9+
• InChIKey: IWJMLXPRNNSREO-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(2-butyl-1-benzofuran-3-yl)acrylic acid

Database IDs

• MDL Number: MFCD06655369
• PubChem SID: 164302846
• PubChem CID: 6235467

CALCULATED PROPERTIES

• Acid pKa: 4.342431
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7214923
• LogD (pH = 7.4): 0.9747316
• Log P: 3.9064307
• Molar Refractivity: 70.7767 cm^3
• Polarizability: 27.864473 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.885

Product Information

• Purity: 95%