1,3-dimethyl 2-(furan-2-ylmethyl)propanedioate

• ChemBase ID: 248225
• Molecular Formular: C10H12O5
• Molecular Mass: 212.19928
• Monoisotopic Mass: 212.06847348
• SMILES: C(C(=O)OC)(C(=O)OC)Cc1occc1
• Canonical SMILES: COC(=O)C(C(=O)OC)Cc1ccco1
• InChI: InChI=1S/C10H12O5/c1-13-9(11)8(10(12)14-2)6-7-4-3-5-15-7/h3-5,8H,6H2,1-2H3
• InChIKey: ADKNNRSNACQMOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-(furan-2-ylmethyl)propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-(furan-2-ylmethyl)propanedioate
• Synonyms: 1,3-dimethyl 2-(furan-2-ylmethyl)propanedioate

Database IDs

• PubChem SID: 164304135
• PubChem CID: 15324932

CALCULATED PROPERTIES

• Acid pKa: 14.5835905
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.98636895
• LogD (pH = 7.4): 0.9863689
• Log P: 0.98636895
• Molar Refractivity: 50.3414 cm^3
• Polarizability: 19.890497 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.972

Product Information

• Purity: 95%