calcium;sodium;3-carboxy-3-hydroxypentanedioate;chloride;hydrochloride

C6H7CaCl2NaO7 — CID 172823091

IUPACcalcium;sodium;3-carboxy-3-hydroxypentanedioate;chloride;hydrochloride
SMILESCl.O=C([O-])CC(O)(CC(=O)[O-])C(=O)O.[Ca+2].[Cl-].[Na+]
InChIInChI=1S/C6H8O7.Ca.2ClH.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;2*1H;/q;+2;;;+1/p-3
InChIKeyUMHLVBUIEQAKRZ-UHFFFAOYSA-K
MW325.09 g/mol
LogP-9.87
Rot. Bonds5

About calcium;sodium;3-carboxy-3-hydroxypentanedioate;chloride;hydrochloride

calcium;sodium;3-carboxy-3-hydroxypentanedioate;chloride;hydrochloride (PubChem CID 172823091) has the molecular formula C6H7CaCl2NaO7 and a molecular weight of 325.09 g/mol. Its IUPAC name is calcium;sodium;3-carboxy-3-hydroxypentanedioate;chloride;hydrochloride.

Molecular Properties

Compound Namecalcium;sodium;3-carboxy-3-hydroxypentanedioate;chloride;hydrochloride
PubChem CID172823091
Molecular FormulaC6H7CaCl2NaO7
Molecular Weight325.09 g/mol
Exact Mass323.91
IUPAC Namecalcium;sodium;3-carboxy-3-hydroxypentanedioate;chloride;hydrochloride
SMILESCl.O=C([O-])CC(O)(CC(=O)[O-])C(=O)O.[Ca+2].[Cl-].[Na+]
InChIInChI=1S/C6H8O7.Ca.2ClH.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;2*1H;/q;+2;;;+1/p-3
InChIKeyUMHLVBUIEQAKRZ-UHFFFAOYSA-K
XLogP-9.87
TPSA137.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.09
LogP ≤ 5-9.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

dicalcium;3-carboxy-3-hydroxypentanedioate;carbonate
CID 158635145
aluminum;3-carboxy-3-hydroxypentanedioate;chloride
CID 88516210
disodium;carbonic acid;3-carboxy-3-hydroxypentanedioate
CID 173139315
3-carboxy-3-hydroxypentanedioate;strontium-87(2+)
CID 172866726
calcium;3-carboxy-3-hydroxypentanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 161442924
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CID 23689315
lithium;silver;3-carboxy-3-hydroxypentanedioate
CID 87575243
gallium;3-carboxy-3-hydroxypentanedioate;hydroxide
CID 6711621
disodium;boric acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate;chloride
CID 159592438
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 173301811
potassium;sodium;acetic acid;3-carboxy-3-hydroxypentanedioate
CID 173437587
magnesium;3-carboxy-3-hydroxypentanedioate;iron(2+);oxygen(2-)
CID 172769330

Frequently Asked Questions

What is the IUPAC name of calcium;sodium;3-carboxy-3-hydroxypentanedioate;chloride;hydrochloride?
The IUPAC name of calcium;sodium;3-carboxy-3-hydroxypentanedioate;chloride;hydrochloride (CID 172823091) is calcium;sodium;3-carboxy-3-hydroxypentanedioate;chloride;hydrochloride.
What is the SMILES notation for calcium;sodium;3-carboxy-3-hydroxypentanedioate;chloride;hydrochloride?
The canonical SMILES for calcium;sodium;3-carboxy-3-hydroxypentanedioate;chloride;hydrochloride is Cl.O=C([O-])CC(O)(CC(=O)[O-])C(=O)O.[Ca+2].[Cl-].[Na+].
What is the InChIKey of calcium;sodium;3-carboxy-3-hydroxypentanedioate;chloride;hydrochloride?
The InChIKey is UMHLVBUIEQAKRZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H8O7.Ca.2ClH.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;2*1H;/q;+2;;;+1/p-3.
What are the key properties of calcium;sodium;3-carboxy-3-hydroxypentanedioate;chloride;hydrochloride?
calcium;sodium;3-carboxy-3-hydroxypentanedioate;chloride;hydrochloride has a molecular weight of 325.09 g/mol, XLogP of -9.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;sodium;3-carboxy-3-hydroxypentanedioate;chloride;hydrochloride is sourced from PubChem (CID 172823091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).