2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid

• ChemBase ID: 5161
• Molecular Formular: C12H16O5
• Molecular Mass: 240.25244
• Monoisotopic Mass: 240.09977361
• SMILES: c1(c(c(CCC(=O)O)oc1CCC)C(=O)O)C
• Canonical SMILES: CCCc1oc(c(c1C)C(=O)O)CCC(=O)O
• InChI: InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: WMCQWXZMVIETAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid
• IUPAC Traditional name: 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid
• Synonyms: 3-CARBOXY-4-METHYL-5-PROPYL-2-FURANPROPIONIC

Database IDs

• PubChem SID: 99443988; 160968591
• PubChem CID: 123979

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8672042
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.12299548
• LogD (pH = 7.4): -3.5228965
• Log P: 2.2975585
• Molar Refractivity: 61.0836 cm^3
• Polarizability: 22.892677 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.68
• LOG S: -3.04
• Solubility (Water): 2.17e-01 g/l

DETAILS

DrugBank - DB07517

Drug information: experimental