5-[(propan-2-yloxy)methyl]furan-2-carboxylic acid

• ChemBase ID: 19299
• Molecular Formular: C9H12O4
• Molecular Mass: 184.18918
• Monoisotopic Mass: 184.07355886
• SMILES: c1(oc(cc1)COC(C)C)C(=O)O
• Canonical SMILES: CC(OCc1ccc(o1)C(=O)O)C
• InChI: InChI=1S/C9H12O4/c1-6(2)12-5-7-3-4-8(13-7)9(10)11/h3-4,6H,5H2,1-2H3,(H,10,11)
• InChIKey: HBDDCMSVPCBCBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(propan-2-yloxy)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-(isopropoxymethyl)furan-2-carboxylic acid
• Synonyms: 5-(isopropoxymethyl)furan-2-carboxylic acid; 5-Isopropoxymethyl-furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD06496515
• PubChem SID: 160982606
• PubChem CID: 4739190

CALCULATED PROPERTIES

• Acid pKa: 3.112421
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0988712
• LogD (pH = 7.4): -2.1993868
• Log P: 1.2602363
• Molar Refractivity: 46.3171 cm^3
• Polarizability: 17.663992 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false