4-(diethylcarbamoyl)butanoic acid

• ChemBase ID: 268309
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: C(=O)(N(CC)CC)CCCC(=O)O
• Canonical SMILES: CCN(C(=O)CCCC(=O)O)CC
• InChI: InChI=1S/C9H17NO3/c1-3-10(4-2)8(11)6-5-7-9(12)13/h3-7H2,1-2H3,(H,12,13)
• InChIKey: XYMWLIJFLBQNMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diethylcarbamoyl)butanoic acid
• IUPAC Traditional name: 4-(diethylcarbamoyl)butanoic acid
• Synonyms: 4-(diethylcarbamoyl)butanoic acid

Database IDs

• MDL Number: MFCD03376264
• PubChem SID: 164324219
• PubChem CID: 5057876

CALCULATED PROPERTIES

• Acid pKa: 4.7481613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4218124
• LogD (pH = 7.4): -2.1986418
• Log P: 0.40011114
• Molar Refractivity: 49.2508 cm^3
• Polarizability: 19.073683 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.749

Product Information

• Purity: 95%