3H-furan-2,2-dicarboxylic acid

C6H6O5 — CID 18952475

IUPAC3H-furan-2,2-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CC=CO1
InChIInChI=1S/C6H6O5/c7-4(8)6(5(9)10)2-1-3-11-6/h1,3H,2H2,(H,7,8)(H,9,10)
InChIKeyCHEVVTRECLTVBE-UHFFFAOYSA-N
MW158.11 g/mol
LogP-0.17
Rot. Bonds2

About 3H-furan-2,2-dicarboxylic acid

3H-furan-2,2-dicarboxylic acid (PubChem CID 18952475) has the molecular formula C6H6O5 and a molecular weight of 158.11 g/mol. Its IUPAC name is 3H-furan-2,2-dicarboxylic acid.

Molecular Properties

Compound Name3H-furan-2,2-dicarboxylic acid
PubChem CID18952475
Molecular FormulaC6H6O5
Molecular Weight158.11 g/mol
Exact Mass158.02
IUPAC Name3H-furan-2,2-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CC=CO1
InChIInChI=1S/C6H6O5/c7-4(8)6(5(9)10)2-1-3-11-6/h1,3H,2H2,(H,7,8)(H,9,10)
InChIKeyCHEVVTRECLTVBE-UHFFFAOYSA-N
XLogP-0.17
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.11
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3H-furan-2,2-dicarboxylic acid?
The IUPAC name of 3H-furan-2,2-dicarboxylic acid (CID 18952475) is 3H-furan-2,2-dicarboxylic acid.
What is the SMILES notation for 3H-furan-2,2-dicarboxylic acid?
The canonical SMILES for 3H-furan-2,2-dicarboxylic acid is O=C(O)C1(C(=O)O)CC=CO1.
What is the InChIKey of 3H-furan-2,2-dicarboxylic acid?
The InChIKey is CHEVVTRECLTVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O5/c7-4(8)6(5(9)10)2-1-3-11-6/h1,3H,2H2,(H,7,8)(H,9,10).
What are the key properties of 3H-furan-2,2-dicarboxylic acid?
3H-furan-2,2-dicarboxylic acid has a molecular weight of 158.11 g/mol, XLogP of -0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-furan-2,2-dicarboxylic acid is sourced from PubChem (CID 18952475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).