4-(2-methoxyethoxy)-4-oxobutanoic acid

• ChemBase ID: 21751
• Molecular Formular: C7H12O5
• Molecular Mass: 176.16718
• Monoisotopic Mass: 176.06847348
• SMILES: C(=O)(CCC(=O)OCCOC)O
• Canonical SMILES: COCCOC(=O)CCC(=O)O
• InChI: InChI=1S/C7H12O5/c1-11-4-5-12-7(10)3-2-6(8)9/h2-5H2,1H3,(H,8,9)
• InChIKey: CKCOHXVHUGFEHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyethoxy)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(2-methoxyethoxy)-4-oxobutanoic acid
• Synonyms: 4-(2-Methoxyethoxy)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD00785955
• PubChem SID: 160985058
• PubChem CID: 245422

CALCULATED PROPERTIES

• Acid pKa: 4.1430545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6722842
• LogD (pH = 7.4): -3.370947
• Log P: -0.29956442
• Molar Refractivity: 39.3496 cm^3
• Polarizability: 15.778448 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false