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

• ChemBase ID: 17573
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: C(c1ccco1)(CC(=O)O)C(C)C
• Canonical SMILES: OC(=O)CC(c1ccco1)C(C)C
• InChI: InChI=1S/C10H14O3/c1-7(2)8(6-10(11)12)9-4-3-5-13-9/h3-5,7-8H,6H2,1-2H3,(H,11,12)
• InChIKey: JSAZKIOEYOOAEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-4-methylpentanoic acid
• IUPAC Traditional name: 3-(furan-2-yl)-4-methylpentanoic acid
• Synonyms: 3-Furan-2-yl-4-methyl-pentanoic acid

Database IDs

• MDL Number: MFCD07186513
• PubChem SID: 160980880
• PubChem CID: 3163394

CALCULATED PROPERTIES

• Acid pKa: 4.596461
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1028472
• LogD (pH = 7.4): -0.672956
• Log P: 2.0564625
• Molar Refractivity: 48.1327 cm^3
• Polarizability: 18.77493 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false