4-hydroxy-2-oxobutanoic acid

C8H12O8 — CID 168875529

IUPAC4-hydroxy-2-oxobutanoic acid
SMILESO=C(O)C(=O)CCO.O=C(O)C(=O)CCO
InChIInChI=1S/2C4H6O4/c2*5-2-1-3(6)4(7)8/h2*5H,1-2H2,(H,7,8)
InChIKeyFGCAFAXMNQOFBZ-UHFFFAOYSA-N
MW236.18 g/mol
LogP-1.96
Rot. Bonds6

About 4-hydroxy-2-oxobutanoic acid

4-hydroxy-2-oxobutanoic acid (PubChem CID 168875529) has the molecular formula C8H12O8 and a molecular weight of 236.18 g/mol. Its IUPAC name is 4-hydroxy-2-oxobutanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-oxobutanoic acid
PubChem CID168875529
Molecular FormulaC8H12O8
Molecular Weight236.18 g/mol
Exact Mass236.05
IUPAC Name4-hydroxy-2-oxobutanoic acid
SMILESO=C(O)C(=O)CCO.O=C(O)C(=O)CCO
InChIInChI=1S/2C4H6O4/c2*5-2-1-3(6)4(7)8/h2*5H,1-2H2,(H,7,8)
InChIKeyFGCAFAXMNQOFBZ-UHFFFAOYSA-N
XLogP-1.96
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 5-1.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-oxobutanoic acid?
The IUPAC name of 4-hydroxy-2-oxobutanoic acid (CID 168875529) is 4-hydroxy-2-oxobutanoic acid.
What is the SMILES notation for 4-hydroxy-2-oxobutanoic acid?
The canonical SMILES for 4-hydroxy-2-oxobutanoic acid is O=C(O)C(=O)CCO.O=C(O)C(=O)CCO.
What is the InChIKey of 4-hydroxy-2-oxobutanoic acid?
The InChIKey is FGCAFAXMNQOFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H6O4/c2*5-2-1-3(6)4(7)8/h2*5H,1-2H2,(H,7,8).
What are the key properties of 4-hydroxy-2-oxobutanoic acid?
4-hydroxy-2-oxobutanoic acid has a molecular weight of 236.18 g/mol, XLogP of -1.96, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-oxobutanoic acid is sourced from PubChem (CID 168875529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).