5-ethyl-4-(methoxymethyl)furan-2-carboxylic acid

• ChemBase ID: 14923
• Molecular Formular: C9H12O4
• Molecular Mass: 184.18918
• Monoisotopic Mass: 184.07355886
• SMILES: c1(c(oc(c1)C(=O)O)CC)COC
• Canonical SMILES: COCc1cc(oc1CC)C(=O)O
• InChI: InChI=1S/C9H12O4/c1-3-7-6(5-12-2)4-8(13-7)9(10)11/h4H,3,5H2,1-2H3,(H,10,11)
• InChIKey: LNTFJABOWLAOHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-4-(methoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-ethyl-4-(methoxymethyl)furan-2-carboxylic acid
• Synonyms: 5-Ethyl-4-methoxymethyl-furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD04385849
• PubChem SID: 160978230
• PubChem CID: 644468

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0332798
• LogD (pH = 7.4): -2.164569
• Log P: 1.2889358
• Molar Refractivity: 46.9459 cm^3
• Polarizability: 17.591745 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.1520367

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false