4-(2,3-dihydro-1,4-benzodioxin-2-yl)-4-oxobutanoic acid

• ChemBase ID: 184305
• Molecular Formular: C12H12O5
• Molecular Mass: 236.22068
• Monoisotopic Mass: 236.06847348
• SMILES: O1C(C(=O)CCC(=O)O)COc2c1cccc2
• Canonical SMILES: OC(=O)CCC(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C12H12O5/c13-8(5-6-12(14)15)11-7-16-9-3-1-2-4-10(9)17-11/h1-4,11H,5-7H2,(H,14,15)
• InChIKey: NONVECXGZXUMCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1,4-benzodioxin-2-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(2,3-dihydro-1,4-benzodioxin-2-yl)-4-oxobutanoic acid

Database IDs

• PubChem SID: 164240215
• PubChem CID: 3548085

CALCULATED PROPERTIES

• Acid pKa: 3.724063
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4447521
• LogD (pH = 7.4): -1.9648119
• Log P: 1.3308063
• Molar Refractivity: 57.2897 cm^3
• Polarizability: 22.673233 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds