(2E)-3-[4-(methoxycarbonyl)-5-methylfuran-2-yl]prop-2-enoic acid

• ChemBase ID: 252031
• Molecular Formular: C10H10O5
• Molecular Mass: 210.1834
• Monoisotopic Mass: 210.05282342
• SMILES: c1(c(oc(c1)/C=C/C(=O)O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(oc1C)/C=C/C(=O)O
• InChI: InChI=1S/C10H10O5/c1-6-8(10(13)14-2)5-7(15-6)3-4-9(11)12/h3-5H,1-2H3,(H,11,12)/b4-3+
• InChIKey: YSASBCPSKJYHQL-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(methoxycarbonyl)-5-methylfuran-2-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(methoxycarbonyl)-5-methylfuran-2-yl]prop-2-enoic acid
• Synonyms: (2E)-3-[4-(methoxycarbonyl)-5-methyl-2-furyl]acrylic acid

Database IDs

• MDL Number: MFCD06205798
• PubChem SID: 164307941
• PubChem CID: 9102272

CALCULATED PROPERTIES

• Acid pKa: 3.240822
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8394878
• LogD (pH = 7.4): -2.0386076
• Log P: 1.3993711
• Molar Refractivity: 52.6258 cm^3
• Polarizability: 19.383345 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.883

Product Information

• Purity: 95%