4-acetylperoxy-2-hydroxy-4-oxobutanoic acid

C6H8O7 — CID 141191892

IUPAC4-acetylperoxy-2-hydroxy-4-oxobutanoic acid
SMILESCC(=O)OOC(=O)CC(O)C(=O)O
InChIInChI=1S/C6H8O7/c1-3(7)12-13-5(9)2-4(8)6(10)11/h4,8H,2H2,1H3,(H,10,11)
InChIKeyHFJISOUZIREILC-UHFFFAOYSA-N
MW192.12 g/mol
LogP-1.16
Rot. Bonds3

About 4-acetylperoxy-2-hydroxy-4-oxobutanoic acid

4-acetylperoxy-2-hydroxy-4-oxobutanoic acid (PubChem CID 141191892) has the molecular formula C6H8O7 and a molecular weight of 192.12 g/mol. Its IUPAC name is 4-acetylperoxy-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-acetylperoxy-2-hydroxy-4-oxobutanoic acid
PubChem CID141191892
Molecular FormulaC6H8O7
Molecular Weight192.12 g/mol
Exact Mass192.03
IUPAC Name4-acetylperoxy-2-hydroxy-4-oxobutanoic acid
SMILESCC(=O)OOC(=O)CC(O)C(=O)O
InChIInChI=1S/C6H8O7/c1-3(7)12-13-5(9)2-4(8)6(10)11/h4,8H,2H2,1H3,(H,10,11)
InChIKeyHFJISOUZIREILC-UHFFFAOYSA-N
XLogP-1.16
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.12
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;4-[4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid
CID 174459196
acetic acid;copper;2-hydroxybutanedioic acid
CID 175107089
ethanethioic S-acid;2-hydroxybutanedioic acid
CID 174988031
4-ethenoxy-2-hydroxy-4-oxobutanoic acid
CID 123885339
4-(carbamoylamino)oxy-2-hydroxy-4-oxobutanoic acid
CID 174948995
1-O-acetyl 4-O-(4-acetyloxy-3-hydroxy-4-oxobutanoyl) 2-hydroxybutanedioate
CID 88731949
4-[2-(diethylamino)ethoxy]-2-hydroxy-4-oxobutanoic acid
CID 87383498
4-(4-ethoxy-4-oxobutan-2-yl)oxy-2-hydroxy-4-oxobutanoic acid
CID 162441222
acetyl ethaneperoxoate;propan-2-one
CID 21225532
acetyl ethaneperoxoate;rhodium
CID 175911498
acetyl ethaneperoxoate;ethane
CID 91004145
carbonic acid;2-hydroxybutanedioic acid
CID 160732172

Frequently Asked Questions

What is the IUPAC name of 4-acetylperoxy-2-hydroxy-4-oxobutanoic acid?
The IUPAC name of 4-acetylperoxy-2-hydroxy-4-oxobutanoic acid (CID 141191892) is 4-acetylperoxy-2-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-acetylperoxy-2-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-acetylperoxy-2-hydroxy-4-oxobutanoic acid is CC(=O)OOC(=O)CC(O)C(=O)O.
What is the InChIKey of 4-acetylperoxy-2-hydroxy-4-oxobutanoic acid?
The InChIKey is HFJISOUZIREILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7/c1-3(7)12-13-5(9)2-4(8)6(10)11/h4,8H,2H2,1H3,(H,10,11).
What are the key properties of 4-acetylperoxy-2-hydroxy-4-oxobutanoic acid?
4-acetylperoxy-2-hydroxy-4-oxobutanoic acid has a molecular weight of 192.12 g/mol, XLogP of -1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylperoxy-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 141191892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).