(2E)-3-[6-hydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid

• ChemBase ID: 13968
• Molecular Formular: C14H14O4
• Molecular Mass: 246.25856
• Monoisotopic Mass: 246.08920893
• SMILES: c12c(OC(C2)C(=C)C)cc(c(c1)/C=C/C(=O)O)O
• Canonical SMILES: OC(=O)/C=C/c1cc2CC(Oc2cc1O)C(=C)C
• InChI: InChI=1S/C14H14O4/c1-8(2)12-6-10-5-9(3-4-14(16)17)11(15)7-13(10)18-12/h3-5,7,12,15H,1,6H2,2H3,(H,16,17)/b4-3+
• InChIKey: BVLOYYDOKDXERE-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[6-hydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[6-hydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
• Synonyms: 3-(6-Hydroxy-2-isopropenyl-2,3-dihydro-benzofuran-5-yl)-acrylic acid

Database IDs

• MDL Number: MFCD01119091
• PubChem SID: 160977275
• PubChem CID: 5759331

CALCULATED PROPERTIES

• Acid pKa: 3.660106
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9117305
• LogD (pH = 7.4): -0.57553226
• Log P: 2.7491164
• Molar Refractivity: 67.9285 cm^3
• Polarizability: 25.643597 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false