3-(furan-2-yl)-4-methylpentanimidic acid

• ChemBase ID: 199827
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: c1(C(CC(=N)O)C(C)C)occc1
• Canonical SMILES: OC(=N)CC(c1ccco1)C(C)C
• InChI: InChI=1S/C10H15NO2/c1-7(2)8(6-10(11)12)9-4-3-5-13-9/h3-5,7-8H,6H2,1-2H3,(H2,11,12)
• InChIKey: YXPVSPSHYQFDQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-4-methylpentanimidic acid
• IUPAC Traditional name: 3-(furan-2-yl)-4-methylpentanimidic acid

Database IDs

• PubChem SID: 164255737
• PubChem CID: 5179867

CALCULATED PROPERTIES

• Acid pKa: 5.719344
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9549156
• LogD (pH = 7.4): 1.2465043
• Log P: 1.3047075
• Molar Refractivity: 60.8915 cm^3
• Polarizability: 19.410513 Å^3
• Polar Surface Area: 57.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds