(2E)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoic acid

• ChemBase ID: 188399
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: c12c(/C=C/C(=O)O)cccc1OCCO2
• Canonical SMILES: OC(=O)/C=C/c1cccc2c1OCCO2
• InChI: InChI=1S/C11H10O4/c12-10(13)5-4-8-2-1-3-9-11(8)15-7-6-14-9/h1-5H,6-7H2,(H,12,13)/b5-4+
• InChIKey: FMTGNGBHGBNWFS-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoic acid

Database IDs

• PubChem SID: 164244309
• PubChem CID: 5343159

CALCULATED PROPERTIES

• Acid pKa: 3.7403944
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11056023
• LogD (pH = 7.4): -1.6395265
• Log P: 1.6492188
• Molar Refractivity: 54.0173 cm^3
• Polarizability: 20.5366 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds