methyl 4-(2H-1,3-benzodioxol-5-yloxy)-3-oxopentanoate

• ChemBase ID: 62028
• Molecular Formular: C13H14O6
• Molecular Mass: 266.24666
• Monoisotopic Mass: 266.07903817
• SMILES: C(C(=O)C(Oc1cc2c(OCO2)cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)CC(=O)C(Oc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C13H14O6/c1-8(10(14)6-13(15)16-2)19-9-3-4-11-12(5-9)18-7-17-11/h3-5,8H,6-7H2,1-2H3
• InChIKey: XOCNZRVFGABEGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2H-1,3-benzodioxol-5-yloxy)-3-oxopentanoate
• IUPAC Traditional name: methyl 4-(2H-1,3-benzodioxol-5-yloxy)-3-oxopentanoate
• Synonyms: 4-(Benzo[1,3]dioxol-5-yloxy)-3-oxo-pentanoic acid methyl ester

Database IDs

• MDL Number: MFCD15143144
• PubChem SID: 162027767
• PubChem CID: 46949934

CALCULATED PROPERTIES

• Acid pKa: 10.137574
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.086627
• LogD (pH = 7.4): 2.0858436
• Log P: 1.8533036
• Molar Refractivity: 63.5309 cm^3
• Polarizability: 25.46254 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false