disodium;carbonic acid;3-carboxy-3-hydroxypentanedioate

C7H8Na2O10 — CID 173139315

IUPACdisodium;carbonic acid;3-carboxy-3-hydroxypentanedioate
SMILESO=C(O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)O.[Na+].[Na+]
InChIInChI=1S/C6H8O7.CH2O3.2Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;2-1(3)4;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);(H2,2,3,4);;/q;;2*+1/p-2
InChIKeyCEGDCUKGIQDKKW-UHFFFAOYSA-L
MW298.11 g/mol
LogP-9.69
Rot. Bonds5

About disodium;carbonic acid;3-carboxy-3-hydroxypentanedioate

disodium;carbonic acid;3-carboxy-3-hydroxypentanedioate (PubChem CID 173139315) has the molecular formula C7H8Na2O10 and a molecular weight of 298.11 g/mol. Its IUPAC name is disodium;carbonic acid;3-carboxy-3-hydroxypentanedioate.

Molecular Properties

Compound Namedisodium;carbonic acid;3-carboxy-3-hydroxypentanedioate
PubChem CID173139315
Molecular FormulaC7H8Na2O10
Molecular Weight298.11 g/mol
Exact Mass297.99
IUPAC Namedisodium;carbonic acid;3-carboxy-3-hydroxypentanedioate
SMILESO=C(O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)O.[Na+].[Na+]
InChIInChI=1S/C6H8O7.CH2O3.2Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;2-1(3)4;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);(H2,2,3,4);;/q;;2*+1/p-2
InChIKeyCEGDCUKGIQDKKW-UHFFFAOYSA-L
XLogP-9.69
TPSA195.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.11
LogP ≤ 5-9.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

magnesium;3-carboxy-3-hydroxypentanedioate;iron(2+);oxygen(2-)
CID 172769330
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
gallium;3-carboxy-3-hydroxypentanedioate;hydroxide
CID 6711621
lithium;silver;3-carboxy-3-hydroxypentanedioate
CID 87575243
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
potassium;sodium;acetic acid;3-carboxy-3-hydroxypentanedioate
CID 173437587
calcium;3-carboxy-3-hydroxypentanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 161442924

Frequently Asked Questions

What is the IUPAC name of disodium;carbonic acid;3-carboxy-3-hydroxypentanedioate?
The IUPAC name of disodium;carbonic acid;3-carboxy-3-hydroxypentanedioate (CID 173139315) is disodium;carbonic acid;3-carboxy-3-hydroxypentanedioate.
What is the SMILES notation for disodium;carbonic acid;3-carboxy-3-hydroxypentanedioate?
The canonical SMILES for disodium;carbonic acid;3-carboxy-3-hydroxypentanedioate is O=C(O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;carbonic acid;3-carboxy-3-hydroxypentanedioate?
The InChIKey is CEGDCUKGIQDKKW-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H8O7.CH2O3.2Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;2-1(3)4;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);(H2,2,3,4);;/q;;2*+1/p-2.
What are the key properties of disodium;carbonic acid;3-carboxy-3-hydroxypentanedioate?
disodium;carbonic acid;3-carboxy-3-hydroxypentanedioate has a molecular weight of 298.11 g/mol, XLogP of -9.69, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;carbonic acid;3-carboxy-3-hydroxypentanedioate is sourced from PubChem (CID 173139315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).