(2E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoic acid

• ChemBase ID: 251801
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: C1(c2oc(cc2)/C=C/C(=O)O)CC1C
• Canonical SMILES: CC1CC1c1ccc(o1)/C=C/C(=O)O
• InChI: InChI=1S/C11H12O3/c1-7-6-9(7)10-4-2-8(14-10)3-5-11(12)13/h2-5,7,9H,6H2,1H3,(H,12,13)/b5-3+
• InChIKey: AWPMLPOPHQPMJY-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoic acid
• Synonyms: (2E)-3-[5-(2-methylcyclopropyl)-2-furyl]acrylic acid

Database IDs

• MDL Number: MFCD07838448
• PubChem SID: 164307711
• PubChem CID: 16227021

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.7936602
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.39836305
• LogD (pH = 7.4): -1.1586002
• Log P: 2.1066825
• Molar Refractivity: 52.3425 cm^3
• Polarizability: 19.642933 Å^3
• Polar Surface Area: 50.44 Å^2

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 2.877

Product Information

• Purity: 95%