4-acetyloxy-3-hydroxy-4-oxobutanoic acid

C6H8O6 — CID 22352104

IUPAC4-acetyloxy-3-hydroxy-4-oxobutanoic acid
SMILESCC(=O)OC(=O)C(O)CC(=O)O
InChIInChI=1S/C6H8O6/c1-3(7)12-6(11)4(8)2-5(9)10/h4,8H,2H2,1H3,(H,9,10)
InChIKeyNJIXAAMXEPIITB-UHFFFAOYSA-N
MW176.12 g/mol
LogP-1.09
Rot. Bonds3

About 4-acetyloxy-3-hydroxy-4-oxobutanoic acid

4-acetyloxy-3-hydroxy-4-oxobutanoic acid (PubChem CID 22352104) has the molecular formula C6H8O6 and a molecular weight of 176.12 g/mol. Its IUPAC name is 4-acetyloxy-3-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-acetyloxy-3-hydroxy-4-oxobutanoic acid
PubChem CID22352104
Molecular FormulaC6H8O6
Molecular Weight176.12 g/mol
Exact Mass176.03
IUPAC Name4-acetyloxy-3-hydroxy-4-oxobutanoic acid
SMILESCC(=O)OC(=O)C(O)CC(=O)O
InChIInChI=1S/C6H8O6/c1-3(7)12-6(11)4(8)2-5(9)10/h4,8H,2H2,1H3,(H,9,10)
InChIKeyNJIXAAMXEPIITB-UHFFFAOYSA-N
XLogP-1.09
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.12
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-acetyl 4-O-(4-acetyloxy-3-hydroxy-4-oxobutanoyl) 2-hydroxybutanedioate
CID 88731949
4-(3-carboxy-2-hydroxypropanoyl)oxy-3-hydroxy-4-oxobutanoic acid;ethene
CID 87593463
4-acetyloxy-3-amino-4-oxobutanoic acid
CID 22496678
disodium;diacetyl 2-hydroxybutanedioate;hydride
CID 175235846
3-hydroxy-4-(2-hydroxyacetyl)oxy-4-oxobutanoic acid
CID 175128503
(3S)-3-hydroxy-4-methylpent-4-enoic acid
CID 75481565
acetic acid;copper;2-hydroxybutanedioic acid
CID 175107089
ethanethioic S-acid;2-hydroxybutanedioic acid
CID 174988031
2-hydroxybutanedioic acid;1-methoxyethanamine
CID 174560192
2-hydroxybutanedioic acid;bis(1-methoxyethanamine)
CID 174560190
4-acetyloxy-2,3-dihydroxy-4-oxobutanoic acid;hydrate
CID 174347069
cobalt;2-hydroxybutanedioic acid
CID 87544145

Frequently Asked Questions

What is the IUPAC name of 4-acetyloxy-3-hydroxy-4-oxobutanoic acid?
The IUPAC name of 4-acetyloxy-3-hydroxy-4-oxobutanoic acid (CID 22352104) is 4-acetyloxy-3-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-acetyloxy-3-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-acetyloxy-3-hydroxy-4-oxobutanoic acid is CC(=O)OC(=O)C(O)CC(=O)O.
What is the InChIKey of 4-acetyloxy-3-hydroxy-4-oxobutanoic acid?
The InChIKey is NJIXAAMXEPIITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O6/c1-3(7)12-6(11)4(8)2-5(9)10/h4,8H,2H2,1H3,(H,9,10).
What are the key properties of 4-acetyloxy-3-hydroxy-4-oxobutanoic acid?
4-acetyloxy-3-hydroxy-4-oxobutanoic acid has a molecular weight of 176.12 g/mol, XLogP of -1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-3-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 22352104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).