(2E)-3-{5-[(acetyloxy)methyl]furan-2-yl}prop-2-enoic acid

• ChemBase ID: 234476
• Molecular Formular: C10H10O5
• Molecular Mass: 210.1834
• Monoisotopic Mass: 210.05282342
• SMILES: o1c(/C=C/C(=O)O)ccc1COC(=O)C
• Canonical SMILES: CC(=O)OCc1ccc(o1)/C=C/C(=O)O
• InChI: InChI=1S/C10H10O5/c1-7(11)14-6-9-3-2-8(15-9)4-5-10(12)13/h2-5H,6H2,1H3,(H,12,13)/b5-4+
• InChIKey: HYGANIWUSDOXIM-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 38898-02-1
• MDL Number: MFCD03002769
• PubChem SID: 164290386
• PubChem CID: 5931831

CALCULATED PROPERTIES

• Acid pKa: 3.1652977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5197129
• LogD (pH = 7.4): -2.6612399
• Log P: 0.7901097
• Molar Refractivity: 51.2957 cm^3
• Polarizability: 19.469284 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.233

Product Information

• Purity: 95%