Molecule ID: 21120291

IUPAC Name: 3-(3-carboxy-4-methyl-5-propylfuran-2-yl)propanoate

Description: The molecule is a dicarboxylic acid monoanion that is the conjugate base of 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid. It has a role as a human metabolite. It is a conjugate base of a 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid.

SMILES: CCCc1oc(CCC(=O)[O-])c(C(=O)O)c1C

SELFIES: [C][C][C][C][O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Ring1][=N][C]

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)/p-1

Molecular Properties:
- Polar Surface Area: 90.6 Ų
- LogP: 2.5