(3Z)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxybut-3-en-2-one

• ChemBase ID: 199280
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: C(=C(\c1cc2c(OCCO2)cc1)/O)/C(=O)C
• Canonical SMILES: CC(=O)/C=C(/c1ccc2c(c1)OCCO2)\O
• InChI: InChI=1S/C12H12O4/c1-8(13)6-10(14)9-2-3-11-12(7-9)16-5-4-15-11/h2-3,6-7,14H,4-5H2,1H3/b10-6-
• InChIKey: IHABDLFYNSSTHQ-POHAHGRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxybut-3-en-2-one
• IUPAC Traditional name: (3Z)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxybut-3-en-2-one

Database IDs

• PubChem SID: 164255190
• PubChem CID: 5899704

CALCULATED PROPERTIES

• Acid pKa: 8.07464
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2241442
• LogD (pH = 7.4): 1.1421014
• Log P: 1.2252975
• Molar Refractivity: 59.4607 cm^3
• Polarizability: 22.535254 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Tautomers 5:1
• Classification: Rare Derivatives of Natural Compounds