3-[5-(2-methylcyclopropyl)furan-2-yl]propanoic acid

• ChemBase ID: 251802
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C1(c2oc(cc2)CCC(=O)O)CC1C
• Canonical SMILES: CC1CC1c1ccc(o1)CCC(=O)O
• InChI: InChI=1S/C11H14O3/c1-7-6-9(7)10-4-2-8(14-10)3-5-11(12)13/h2,4,7,9H,3,5-6H2,1H3,(H,12,13)
• InChIKey: UGXZHPJNQVWWGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2-methylcyclopropyl)furan-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(2-methylcyclopropyl)furan-2-yl]propanoic acid
• Synonyms: 3-[5-(2-methylcyclopropyl)-2-furyl]propanoic acid

Database IDs

• MDL Number: MFCD07692341
• PubChem SID: 164307712
• PubChem CID: 16227022

CALCULATED PROPERTIES

• Acid pKa: 4.585962
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.90731555
• LogD (pH = 7.4): -0.8679713
• Log P: 1.8702517
• Molar Refractivity: 51.4032 cm^3
• Polarizability: 19.816605 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.541

Product Information

• Purity: 95%