sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid

C12H15NaO14 — CID 23689315

IUPACsodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)O)C(=O)O.[Na+]
InChIInChI=1S/2C6H8O7.Na/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;+1/p-1
InChIKeyOESFSXYRSCBAQJ-UHFFFAOYSA-M
MW406.23 g/mol
LogP-6.83
Rot. Bonds10

About sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid

sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 23689315) has the molecular formula C12H15NaO14 and a molecular weight of 406.23 g/mol. Its IUPAC name is sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Namesodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID23689315
Molecular FormulaC12H15NaO14
Molecular Weight406.23 g/mol
Exact Mass406.04
IUPAC Namesodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)O)C(=O)O.[Na+]
InChIInChI=1S/2C6H8O7.Na/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;+1/p-1
InChIKeyOESFSXYRSCBAQJ-UHFFFAOYSA-M
XLogP-6.83
TPSA267.09 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.23
LogP ≤ 5-6.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Related Compounds

sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 173301811
diazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158907064
calcium;3-carboxy-3-hydroxypentanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 161442924
disodium;boric acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate;chloride
CID 159592438
sodium;acetic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
CID 173271021
potassium;carbonic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
CID 158416399
trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropane-1,2,3-tricarboxylic acid);trihydrate
CID 173324118
diazanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;methanolate
CID 176896152
disodium;carbonic acid;3-carboxy-3-hydroxypentanedioate
CID 173139315
3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;titanium(4+)
CID 158572347
trizinc;bis(2-hydroxypropane-1,2,3-tricarboxylate);tris(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 173326194
trisodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;hydrogen phosphate;dihydrate
CID 140592938

Frequently Asked Questions

What is the IUPAC name of sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 23689315) is sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)O)C(=O)O.[Na+].
What is the InChIKey of sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is OESFSXYRSCBAQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/2C6H8O7.Na/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;+1/p-1.
What are the key properties of sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 406.23 g/mol, XLogP of -6.83, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 23689315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).