3-formyl-3,4-dihydroxy-2-oxobutanoic acid

C5H6O6 — CID 87300881

IUPAC3-formyl-3,4-dihydroxy-2-oxobutanoic acid
SMILESO=CC(O)(CO)C(=O)C(=O)O
InChIInChI=1S/C5H6O6/c6-1-5(11,2-7)3(8)4(9)10/h1,7,11H,2H2,(H,9,10)
InChIKeyYGBUPOFFXJRHDE-UHFFFAOYSA-N
MW162.10 g/mol
LogP-2.44
Rot. Bonds4

About 3-formyl-3,4-dihydroxy-2-oxobutanoic acid

3-formyl-3,4-dihydroxy-2-oxobutanoic acid (PubChem CID 87300881) has the molecular formula C5H6O6 and a molecular weight of 162.10 g/mol. Its IUPAC name is 3-formyl-3,4-dihydroxy-2-oxobutanoic acid.

Molecular Properties

Compound Name3-formyl-3,4-dihydroxy-2-oxobutanoic acid
PubChem CID87300881
Molecular FormulaC5H6O6
Molecular Weight162.10 g/mol
Exact Mass162.02
IUPAC Name3-formyl-3,4-dihydroxy-2-oxobutanoic acid
SMILESO=CC(O)(CO)C(=O)C(=O)O
InChIInChI=1S/C5H6O6/c6-1-5(11,2-7)3(8)4(9)10/h1,7,11H,2H2,(H,9,10)
InChIKeyYGBUPOFFXJRHDE-UHFFFAOYSA-N
XLogP-2.44
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.10
LogP ≤ 5-2.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-(hydroxymethyl)-3-oxobutanal
CID 22244884
3,4,5,6-tetrahydroxy-3,4-dimethyl-2-oxohexanoic acid
CID 88906798
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(oxaldehydic acid)
CID 173242555
2,2-bis(hydroxymethyl)propanedial
CID 22595150
2,3-dihydroxy-2-(hydroxymethyl)-4-oxononanal
CID 18920774
2-methylbut-2-enoic acid;propane-1,2,2-triol
CID 174678464
(2S,4R)-2,3,4-trihydroxy-2,4-bis(hydroxymethyl)pentanedial
CID 141125604
4,5-dihydroxy-2,4-dimethylpent-2-enoic acid
CID 54092775
4-hydroxy-3-methyl-2-oxo-3-phosphonobutanoic acid
CID 174900279
2,2,3,3-tetrahydroxy-4-oxopentanedioic acid
CID 172774596
2-(hydroxymethyl)-2-propylpentanal
CID 90738055
2-hydroxy-1-oxopropane-1,2,3-tricarboxylic acid
CID 3014226

Frequently Asked Questions

What is the IUPAC name of 3-formyl-3,4-dihydroxy-2-oxobutanoic acid?
The IUPAC name of 3-formyl-3,4-dihydroxy-2-oxobutanoic acid (CID 87300881) is 3-formyl-3,4-dihydroxy-2-oxobutanoic acid.
What is the SMILES notation for 3-formyl-3,4-dihydroxy-2-oxobutanoic acid?
The canonical SMILES for 3-formyl-3,4-dihydroxy-2-oxobutanoic acid is O=CC(O)(CO)C(=O)C(=O)O.
What is the InChIKey of 3-formyl-3,4-dihydroxy-2-oxobutanoic acid?
The InChIKey is YGBUPOFFXJRHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O6/c6-1-5(11,2-7)3(8)4(9)10/h1,7,11H,2H2,(H,9,10).
What are the key properties of 3-formyl-3,4-dihydroxy-2-oxobutanoic acid?
3-formyl-3,4-dihydroxy-2-oxobutanoic acid has a molecular weight of 162.10 g/mol, XLogP of -2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-3,4-dihydroxy-2-oxobutanoic acid is sourced from PubChem (CID 87300881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).