formic acid;2-oxobutanoic acid

C5H8O5 — CID 121364705

IUPACformic acid;2-oxobutanoic acid
SMILESCCC(=O)C(=O)O.O=CO
InChIInChI=1S/C4H6O3.CH2O2/c1-2-3(5)4(6)7;2-1-3/h2H2,1H3,(H,6,7);1H,(H,2,3)
InChIKeyIODITKXPNOMONQ-UHFFFAOYSA-N
MW148.11 g/mol
LogP-0.25
Rot. Bonds2

About formic acid;2-oxobutanoic acid

formic acid;2-oxobutanoic acid (PubChem CID 121364705) has the molecular formula C5H8O5 and a molecular weight of 148.11 g/mol. Its IUPAC name is formic acid;2-oxobutanoic acid.

Molecular Properties

Compound Nameformic acid;2-oxobutanoic acid
PubChem CID121364705
Molecular FormulaC5H8O5
Molecular Weight148.11 g/mol
Exact Mass148.04
IUPAC Nameformic acid;2-oxobutanoic acid
SMILESCCC(=O)C(=O)O.O=CO
InChIInChI=1S/C4H6O3.CH2O2/c1-2-3(5)4(6)7;2-1-3/h2H2,1H3,(H,6,7);1H,(H,2,3)
InChIKeyIODITKXPNOMONQ-UHFFFAOYSA-N
XLogP-0.25
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.11
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;2-oxobutanoic acid?
The IUPAC name of formic acid;2-oxobutanoic acid (CID 121364705) is formic acid;2-oxobutanoic acid.
What is the SMILES notation for formic acid;2-oxobutanoic acid?
The canonical SMILES for formic acid;2-oxobutanoic acid is CCC(=O)C(=O)O.O=CO.
What is the InChIKey of formic acid;2-oxobutanoic acid?
The InChIKey is IODITKXPNOMONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.CH2O2/c1-2-3(5)4(6)7;2-1-3/h2H2,1H3,(H,6,7);1H,(H,2,3).
What are the key properties of formic acid;2-oxobutanoic acid?
formic acid;2-oxobutanoic acid has a molecular weight of 148.11 g/mol, XLogP of -0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-oxobutanoic acid is sourced from PubChem (CID 121364705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).