butaneperoxoic acid;3-oxobutanoic acid

C8H14O6 — CID 87387198

IUPACbutaneperoxoic acid;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.CCCC(=O)OO
InChIInChI=1S/C4H6O3.C4H8O3/c1-3(5)2-4(6)7;1-2-3-4(5)7-6/h2H2,1H3,(H,6,7);6H,2-3H2,1H3
InChIKeyXRZNTAGZCCUIIC-UHFFFAOYSA-N
MW206.19 g/mol
LogP0.85
Rot. Bonds4

About butaneperoxoic acid;3-oxobutanoic acid

butaneperoxoic acid;3-oxobutanoic acid (PubChem CID 87387198) has the molecular formula C8H14O6 and a molecular weight of 206.19 g/mol. Its IUPAC name is butaneperoxoic acid;3-oxobutanoic acid.

Molecular Properties

Compound Namebutaneperoxoic acid;3-oxobutanoic acid
PubChem CID87387198
Molecular FormulaC8H14O6
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Namebutaneperoxoic acid;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.CCCC(=O)OO
InChIInChI=1S/C4H6O3.C4H8O3/c1-3(5)2-4(6)7;1-2-3-4(5)7-6/h2H2,1H3,(H,6,7);6H,2-3H2,1H3
InChIKeyXRZNTAGZCCUIIC-UHFFFAOYSA-N
XLogP0.85
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butaneperoxoic acid;3-oxobutanoic acid?
The IUPAC name of butaneperoxoic acid;3-oxobutanoic acid (CID 87387198) is butaneperoxoic acid;3-oxobutanoic acid.
What is the SMILES notation for butaneperoxoic acid;3-oxobutanoic acid?
The canonical SMILES for butaneperoxoic acid;3-oxobutanoic acid is CC(=O)CC(=O)O.CCCC(=O)OO.
What is the InChIKey of butaneperoxoic acid;3-oxobutanoic acid?
The InChIKey is XRZNTAGZCCUIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.C4H8O3/c1-3(5)2-4(6)7;1-2-3-4(5)7-6/h2H2,1H3,(H,6,7);6H,2-3H2,1H3.
What are the key properties of butaneperoxoic acid;3-oxobutanoic acid?
butaneperoxoic acid;3-oxobutanoic acid has a molecular weight of 206.19 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butaneperoxoic acid;3-oxobutanoic acid is sourced from PubChem (CID 87387198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).