potassium;sodium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2,3,4-trihydroxy-4-oxobutanoate

C10H12KNaO13 — CID 174420793

IUPACpotassium;sodium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2,3,4-trihydroxy-4-oxobutanoate
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)[O-].O=C([O-])C(O)C(O)C(=O)O.[K+].[Na+]
InChIInChI=1S/C6H8O7.C4H6O6.K.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-1(3(7)8)2(6)4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2,5-6H,(H,7,8)(H,9,10);;/q;;2*+1/p-2
InChIKeySKOABMZZDZOFGK-UHFFFAOYSA-L
MW402.28 g/mol
LogP-12.03
Rot. Bonds8

About potassium;sodium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2,3,4-trihydroxy-4-oxobutanoate

potassium;sodium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2,3,4-trihydroxy-4-oxobutanoate (PubChem CID 174420793) has the molecular formula C10H12KNaO13 and a molecular weight of 402.28 g/mol. Its IUPAC name is potassium;sodium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2,3,4-trihydroxy-4-oxobutanoate.

Molecular Properties

Compound Namepotassium;sodium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2,3,4-trihydroxy-4-oxobutanoate
PubChem CID174420793
Molecular FormulaC10H12KNaO13
Molecular Weight402.28 g/mol
Exact Mass401.98
IUPAC Namepotassium;sodium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2,3,4-trihydroxy-4-oxobutanoate
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)[O-].O=C([O-])C(O)C(O)C(=O)O.[K+].[Na+]
InChIInChI=1S/C6H8O7.C4H6O6.K.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-1(3(7)8)2(6)4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2,5-6H,(H,7,8)(H,9,10);;/q;;2*+1/p-2
InChIKeySKOABMZZDZOFGK-UHFFFAOYSA-L
XLogP-12.03
TPSA252.85 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.28
LogP ≤ 5-12.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

tripotassium;tetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4-trihydroxy-4-oxobutanoate;phosphate
CID 174349967
disodium;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate
CID 172695414
potassium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;phosphane
CID 172750704
copper bis(2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate)
CID 159582063
potassium;sodium;azane;2-(carboxymethyl)-2-hydroxybutanedioate
CID 174712440
azane;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173214936
sodium;2-(carboxymethyl)-2-hydroxybutanedioate;copper(1+)
CID 139596389
tris(2-(carboxymethyl)-2-hydroxybutanedioate);bis(iron(3+))
CID 173170506
2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid
CID 162198171
potassium;azane;(2R,3R)-2,3,4-trihydroxy-4-oxobutanoate
CID 102600774
(2S,3R)-2,3,4-trihydroxy-4-oxobutanoate
CID 24755569
magnesium 2-(carboxymethyl)-2-hydroxybutanedioate
CID 91886505

Frequently Asked Questions

What is the IUPAC name of potassium;sodium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2,3,4-trihydroxy-4-oxobutanoate?
The IUPAC name of potassium;sodium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2,3,4-trihydroxy-4-oxobutanoate (CID 174420793) is potassium;sodium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2,3,4-trihydroxy-4-oxobutanoate.
What is the SMILES notation for potassium;sodium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2,3,4-trihydroxy-4-oxobutanoate?
The canonical SMILES for potassium;sodium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2,3,4-trihydroxy-4-oxobutanoate is O=C(O)CC(O)(CC(=O)O)C(=O)[O-].O=C([O-])C(O)C(O)C(=O)O.[K+].[Na+].
What is the InChIKey of potassium;sodium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2,3,4-trihydroxy-4-oxobutanoate?
The InChIKey is SKOABMZZDZOFGK-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H8O7.C4H6O6.K.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-1(3(7)8)2(6)4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2,5-6H,(H,7,8)(H,9,10);;/q;;2*+1/p-2.
What are the key properties of potassium;sodium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2,3,4-trihydroxy-4-oxobutanoate?
potassium;sodium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2,3,4-trihydroxy-4-oxobutanoate has a molecular weight of 402.28 g/mol, XLogP of -12.03, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;sodium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2,3,4-trihydroxy-4-oxobutanoate is sourced from PubChem (CID 174420793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).