2-(carboxymethyl)-4-methylfuran-3-carboxylic acid

C8H8O5 — CID 19736681

IUPAC2-(carboxymethyl)-4-methylfuran-3-carboxylic acid
SMILESCc1coc(CC(=O)O)c1C(=O)O
InChIInChI=1S/C8H8O5/c1-4-3-13-5(2-6(9)10)7(4)8(11)12/h3H,2H2,1H3,(H,9,10)(H,11,12)
InChIKeyWHRXGHXENVTYPE-UHFFFAOYSA-N
MW184.15 g/mol
LogP0.91
Rot. Bonds3

About 2-(carboxymethyl)-4-methylfuran-3-carboxylic acid

2-(carboxymethyl)-4-methylfuran-3-carboxylic acid (PubChem CID 19736681) has the molecular formula C8H8O5 and a molecular weight of 184.15 g/mol. Its IUPAC name is 2-(carboxymethyl)-4-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name2-(carboxymethyl)-4-methylfuran-3-carboxylic acid
PubChem CID19736681
Molecular FormulaC8H8O5
Molecular Weight184.15 g/mol
Exact Mass184.04
IUPAC Name2-(carboxymethyl)-4-methylfuran-3-carboxylic acid
SMILESCc1coc(CC(=O)O)c1C(=O)O
InChIInChI=1S/C8H8O5/c1-4-3-13-5(2-6(9)10)7(4)8(11)12/h3H,2H2,1H3,(H,9,10)(H,11,12)
InChIKeyWHRXGHXENVTYPE-UHFFFAOYSA-N
XLogP0.91
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(carboxymethyl)-4-methylfuran-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)-4-methylfuran-3-carboxylic acid?
The IUPAC name of 2-(carboxymethyl)-4-methylfuran-3-carboxylic acid (CID 19736681) is 2-(carboxymethyl)-4-methylfuran-3-carboxylic acid.
What is the SMILES notation for 2-(carboxymethyl)-4-methylfuran-3-carboxylic acid?
The canonical SMILES for 2-(carboxymethyl)-4-methylfuran-3-carboxylic acid is Cc1coc(CC(=O)O)c1C(=O)O.
What is the InChIKey of 2-(carboxymethyl)-4-methylfuran-3-carboxylic acid?
The InChIKey is WHRXGHXENVTYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5/c1-4-3-13-5(2-6(9)10)7(4)8(11)12/h3H,2H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-(carboxymethyl)-4-methylfuran-3-carboxylic acid?
2-(carboxymethyl)-4-methylfuran-3-carboxylic acid has a molecular weight of 184.15 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)-4-methylfuran-3-carboxylic acid is sourced from PubChem (CID 19736681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).