2-(ethoxycarbonyl)-2-propylpentanoic acid

• ChemBase ID: 74046
• Molecular Formular: C11H20O4
• Molecular Mass: 216.2741
• Monoisotopic Mass: 216.13615912
• SMILES: OC(=O)C(C(=O)OCC)(CCC)CCC
• Canonical SMILES: CCOC(=O)C(C(=O)O)(CCC)CCC
• InChI: InChI=1S/C11H20O4/c1-4-7-11(8-5-2,9(12)13)10(14)15-6-3/h4-8H2,1-3H3,(H,12,13)
• InChIKey: OYYXBAKKOYXBES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethoxycarbonyl)-2-propylpentanoic acid
• IUPAC Traditional name: 2-(ethoxycarbonyl)-2-propylpentanoic acid
• Synonyms: Dipropylmalonic acid monoethyl ester

Database IDs

• MDL Number: MFCD00110791
• PubChem SID: 162038965
• PubChem CID: 2736330

CALCULATED PROPERTIES

• Acid pKa: 4.4387407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9529088
• LogD (pH = 7.4): 0.19102098
• Log P: 3.04886
• Molar Refractivity: 55.985 cm^3
• Polarizability: 22.309414 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-35°C

Safety Information

• Storage Warning: Irritant