potassium;sodium;acetic acid;3-carboxy-3-hydroxypentanedioate

C8H10KNaO9 — CID 173437587

IUPACpotassium;sodium;acetic acid;3-carboxy-3-hydroxypentanedioate
SMILESCC(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)O.[K+].[Na+]
InChIInChI=1S/C6H8O7.C2H4O2.K.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(3)4;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3,(H,3,4);;/q;;2*+1/p-2
InChIKeyNMMKNHWQYKOEJV-UHFFFAOYSA-L
MW312.25 g/mol
LogP-9.82
Rot. Bonds5

About potassium;sodium;acetic acid;3-carboxy-3-hydroxypentanedioate

potassium;sodium;acetic acid;3-carboxy-3-hydroxypentanedioate (PubChem CID 173437587) has the molecular formula C8H10KNaO9 and a molecular weight of 312.25 g/mol. Its IUPAC name is potassium;sodium;acetic acid;3-carboxy-3-hydroxypentanedioate.

Molecular Properties

Compound Namepotassium;sodium;acetic acid;3-carboxy-3-hydroxypentanedioate
PubChem CID173437587
Molecular FormulaC8H10KNaO9
Molecular Weight312.25 g/mol
Exact Mass311.99
IUPAC Namepotassium;sodium;acetic acid;3-carboxy-3-hydroxypentanedioate
SMILESCC(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)O.[K+].[Na+]
InChIInChI=1S/C6H8O7.C2H4O2.K.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(3)4;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3,(H,3,4);;/q;;2*+1/p-2
InChIKeyNMMKNHWQYKOEJV-UHFFFAOYSA-L
XLogP-9.82
TPSA175.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 5-9.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

sodium;acetic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
CID 173271021
disodium;carbonic acid;3-carboxy-3-hydroxypentanedioate
CID 173139315
3-carboxy-3-hydroxypentanedioate;strontium-87(2+)
CID 172866726
calcium;sodium;3-carboxy-3-hydroxypentanedioate;chloride;hydrochloride
CID 172823091
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 23689315
lithium;silver;3-carboxy-3-hydroxypentanedioate
CID 87575243
gallium;3-carboxy-3-hydroxypentanedioate;hydroxide
CID 6711621
aluminum;3-carboxy-3-hydroxypentanedioate;chloride
CID 88516210
dicalcium;3-carboxy-3-hydroxypentanedioate;carbonate
CID 158635145
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 173301811
potassium;carbonic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
CID 158416399
magnesium;3-carboxy-3-hydroxypentanedioate;iron(2+);oxygen(2-)
CID 172769330

Frequently Asked Questions

What is the IUPAC name of potassium;sodium;acetic acid;3-carboxy-3-hydroxypentanedioate?
The IUPAC name of potassium;sodium;acetic acid;3-carboxy-3-hydroxypentanedioate (CID 173437587) is potassium;sodium;acetic acid;3-carboxy-3-hydroxypentanedioate.
What is the SMILES notation for potassium;sodium;acetic acid;3-carboxy-3-hydroxypentanedioate?
The canonical SMILES for potassium;sodium;acetic acid;3-carboxy-3-hydroxypentanedioate is CC(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)O.[K+].[Na+].
What is the InChIKey of potassium;sodium;acetic acid;3-carboxy-3-hydroxypentanedioate?
The InChIKey is NMMKNHWQYKOEJV-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H8O7.C2H4O2.K.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(3)4;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3,(H,3,4);;/q;;2*+1/p-2.
What are the key properties of potassium;sodium;acetic acid;3-carboxy-3-hydroxypentanedioate?
potassium;sodium;acetic acid;3-carboxy-3-hydroxypentanedioate has a molecular weight of 312.25 g/mol, XLogP of -9.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;sodium;acetic acid;3-carboxy-3-hydroxypentanedioate is sourced from PubChem (CID 173437587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).