potassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate

C8H8KNaO8 — CID 88764865

IUPACpotassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate
SMILESCC(=O)OC(=O)CC(O)(CC(=O)[O-])C(=O)[O-].[K+].[Na+]
InChIInChI=1S/C8H10O8.K.Na/c1-4(9)16-6(12)3-8(15,7(13)14)2-5(10)11;;/h15H,2-3H2,1H3,(H,10,11)(H,13,14);;/q;2*+1/p-2
InChIKeyJPJCCRMHYZCNTQ-UHFFFAOYSA-L
MW294.23 g/mol
LogP-9.90
Rot. Bonds5

About potassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate

potassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate (PubChem CID 88764865) has the molecular formula C8H8KNaO8 and a molecular weight of 294.23 g/mol. Its IUPAC name is potassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate.

Molecular Properties

Compound Namepotassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate
PubChem CID88764865
Molecular FormulaC8H8KNaO8
Molecular Weight294.23 g/mol
Exact Mass293.98
IUPAC Namepotassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate
SMILESCC(=O)OC(=O)CC(O)(CC(=O)[O-])C(=O)[O-].[K+].[Na+]
InChIInChI=1S/C8H10O8.K.Na/c1-4(9)16-6(12)3-8(15,7(13)14)2-5(10)11;;/h15H,2-3H2,1H3,(H,10,11)(H,13,14);;/q;2*+1/p-2
InChIKeyJPJCCRMHYZCNTQ-UHFFFAOYSA-L
XLogP-9.90
TPSA143.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 5-9.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

potassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate;dihydrate
CID 173181053
2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate
CID 57373416
potassium;trisodium;2-hydroxypropane-1,2,3-tricarboxylate;acetate;dihydrate
CID 173181052
pentapotassium;2-hydroxypropane-1,2,3-tricarboxylate;diacetate
CID 173491967
dipotassium;sodium;2-hydroxypropane-1,2,3-tricarboxylate
CID 15251596
hexapotassium;sodium;bis(2-hydroxypropane-1,2,3-tricarboxylate);hydroxide
CID 19774871
strontium 2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioate
CID 174672555
nonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate
CID 172827703
sodium;2-hydroxypropane-1,2,3-tricarboxylate;nickel(2+)
CID 172852177
bismuth;potassium;2-hydroxypropane-1,2,3-tricarboxylate
CID 19784307
sodium;2-hydroxypropane-1,2,3-tricarboxylate;thorium(4+)
CID 3056942
sodium;carbanide;2-hydroxypropane-1,2,3-tricarboxylate
CID 23509131

Frequently Asked Questions

What is the IUPAC name of potassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate?
The IUPAC name of potassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate (CID 88764865) is potassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate.
What is the SMILES notation for potassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate?
The canonical SMILES for potassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate is CC(=O)OC(=O)CC(O)(CC(=O)[O-])C(=O)[O-].[K+].[Na+].
What is the InChIKey of potassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate?
The InChIKey is JPJCCRMHYZCNTQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H10O8.K.Na/c1-4(9)16-6(12)3-8(15,7(13)14)2-5(10)11;;/h15H,2-3H2,1H3,(H,10,11)(H,13,14);;/q;2*+1/p-2.
What are the key properties of potassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate?
potassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate has a molecular weight of 294.23 g/mol, XLogP of -9.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate is sourced from PubChem (CID 88764865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).