2-formylpropanedioic acid

C4H4O5 — CID 22999737

IUPAC2-formylpropanedioic acid
SMILESO=CC(C(=O)O)C(=O)O
InChIInChI=1S/C4H4O5/c5-1-2(3(6)7)4(8)9/h1-2H,(H,6,7)(H,8,9)
InChIKeyQMHRLFCKKCGVMO-UHFFFAOYSA-N
MW132.07 g/mol
LogP-1.03
Rot. Bonds3

About 2-formylpropanedioic acid

2-formylpropanedioic acid (PubChem CID 22999737) has the molecular formula C4H4O5 and a molecular weight of 132.07 g/mol. Its IUPAC name is 2-formylpropanedioic acid.

Molecular Properties

Compound Name2-formylpropanedioic acid
PubChem CID22999737
Molecular FormulaC4H4O5
Molecular Weight132.07 g/mol
Exact Mass132.01
IUPAC Name2-formylpropanedioic acid
SMILESO=CC(C(=O)O)C(=O)O
InChIInChI=1S/C4H4O5/c5-1-2(3(6)7)4(8)9/h1-2H,(H,6,7)(H,8,9)
InChIKeyQMHRLFCKKCGVMO-UHFFFAOYSA-N
XLogP-1.03
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.07
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(ethylamino)-2-formyl-3-oxopropanoic acid
CID 89043660
2-acetyl-3-oxobutanal;rhodium
CID 175459599
3-oxopropane-1,1,2-tricarboxylic acid
CID 15748541
2-formylbut-3-enoic acid
CID 87992568
2-[(E)-prop-1-enyl]propanedioic acid;hydrate
CID 172795597
2-formylbutanoic acid
CID 13470445
2-formyl-3-oxobutanamide
CID 45085336
hydrogen peroxide;2-methylpropanal
CID 174448714
acetic acid;formic acid;hydrogen peroxide
CID 172718921
2,3-dihydroxybutanedioic acid;oxaldehydic acid
CID 163565865
(Z)-but-2-enedioic acid;2-methylpropanoic acid
CID 175222424
2-[(Z)-but-1-enyl]propanedioic acid
CID 139985300

Frequently Asked Questions

What is the IUPAC name of 2-formylpropanedioic acid?
The IUPAC name of 2-formylpropanedioic acid (CID 22999737) is 2-formylpropanedioic acid.
What is the SMILES notation for 2-formylpropanedioic acid?
The canonical SMILES for 2-formylpropanedioic acid is O=CC(C(=O)O)C(=O)O.
What is the InChIKey of 2-formylpropanedioic acid?
The InChIKey is QMHRLFCKKCGVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O5/c5-1-2(3(6)7)4(8)9/h1-2H,(H,6,7)(H,8,9).
What are the key properties of 2-formylpropanedioic acid?
2-formylpropanedioic acid has a molecular weight of 132.07 g/mol, XLogP of -1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formylpropanedioic acid is sourced from PubChem (CID 22999737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).