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

C8H12KNaO10 — CID 173181053

IUPACpotassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate;dihydrate
SMILESCC(=O)OC(=O)CC(O)(CC(=O)[O-])C(=O)[O-].O.O.[K+].[Na+]
InChIInChI=1S/C8H10O8.K.Na.2H2O/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);;;2*1H2/q;2*+1;;/p-2
InChIKeyRPDNOXBQQUXVDX-UHFFFAOYSA-L
MW330.26 g/mol
LogP-11.55
Rot. Bonds5

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

potassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate;dihydrate (PubChem CID 173181053) has the molecular formula C8H12KNaO10 and a molecular weight of 330.26 g/mol. Its IUPAC name is potassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate;dihydrate.

Molecular Properties

Compound Namepotassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate;dihydrate
PubChem CID173181053
Molecular FormulaC8H12KNaO10
Molecular Weight330.26 g/mol
Exact Mass330.00
IUPAC Namepotassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate;dihydrate
SMILESCC(=O)OC(=O)CC(O)(CC(=O)[O-])C(=O)[O-].O.O.[K+].[Na+]
InChIInChI=1S/C8H10O8.K.Na.2H2O/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);;;2*1H2/q;2*+1;;/p-2
InChIKeyRPDNOXBQQUXVDX-UHFFFAOYSA-L
XLogP-11.55
TPSA206.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 5-11.55
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
CID 88764865
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
nonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate
CID 172827703
dipotassium;sodium;2-hydroxypropane-1,2,3-tricarboxylate
CID 15251596
trisodium;2-[2-[3-carboxylato-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioate;dihydrate
CID 173236305
hexapotassium;sodium;bis(2-hydroxypropane-1,2,3-tricarboxylate);hydroxide
CID 19774871
2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate
CID 22361291
strontium 2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioate
CID 174672555
sodium;2-hydroxypropane-1,2,3-tricarboxylate;nickel(2+)
CID 172852177
bis(2-hydroxypropane-1,2,3-tricarboxylate);tris(lead(2+));trihydrate
CID 2735068

Frequently Asked Questions

What is the IUPAC name of potassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate;dihydrate?
The IUPAC name of potassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate;dihydrate (CID 173181053) is potassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate;dihydrate.
What is the SMILES notation for potassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate;dihydrate?
The canonical SMILES for potassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate;dihydrate is CC(=O)OC(=O)CC(O)(CC(=O)[O-])C(=O)[O-].O.O.[K+].[Na+].
What is the InChIKey of potassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate;dihydrate?
The InChIKey is RPDNOXBQQUXVDX-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H10O8.K.Na.2H2O/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);;;2*1H2/q;2*+1;;/p-2.
What are the key properties of potassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate;dihydrate?
potassium;sodium;2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate;dihydrate has a molecular weight of 330.26 g/mol, XLogP of -11.55, 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;dihydrate is sourced from PubChem (CID 173181053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).