3,3-dimethyl-5-(morpholin-4-yl)-5-oxopentanoic acid

• ChemBase ID: 276017
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: C(=O)(N1CCOCC1)CC(CC(=O)O)(C)C
• Canonical SMILES: O=C(N1CCOCC1)CC(CC(=O)O)(C)C
• InChI: InChI=1S/C11H19NO4/c1-11(2,8-10(14)15)7-9(13)12-3-5-16-6-4-12/h3-8H2,1-2H3,(H,14,15)
• InChIKey: UBUWRUBHOSQGRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-5-(morpholin-4-yl)-5-oxopentanoic acid
• IUPAC Traditional name: 3,3-dimethyl-5-(morpholin-4-yl)-5-oxopentanoic acid
• Synonyms: 3,3-dimethyl-5-(morpholin-4-yl)-5-oxopentanoic acid

Database IDs

• MDL Number: MFCD11851195
• PubChem SID: 164331927
• PubChem CID: 25246777

CALCULATED PROPERTIES

• Acid pKa: 4.520152
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.96683735
• LogD (pH = 7.4): -2.7375617
• Log P: 0.05506098
• Molar Refractivity: 57.8518 cm^3
• Polarizability: 22.755922 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 0.56

Product Information

• Purity: 95%