sodium 2-hydroxypropane-1,2,3-tricarboxylic acid

C6H7NaO7 — CID 175861304

IUPACsodium 2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)[CH-]C(O)(CC(=O)O)C(=O)O.[Na+]
InChIInChI=1S/C6H7O7.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h1,13H,2H2,(H,7,8)(H,9,10)(H,11,12);/q-1;+1
InChIKeyXCUXYNKLRXULEI-UHFFFAOYSA-N
MW214.10 g/mol
LogP-4.43
Rot. Bonds5

About sodium 2-hydroxypropane-1,2,3-tricarboxylic acid

sodium 2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 175861304) has the molecular formula C6H7NaO7 and a molecular weight of 214.10 g/mol. Its IUPAC name is sodium 2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Namesodium 2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID175861304
Molecular FormulaC6H7NaO7
Molecular Weight214.10 g/mol
Exact Mass214.01
IUPAC Namesodium 2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)[CH-]C(O)(CC(=O)O)C(=O)O.[Na+]
InChIInChI=1S/C6H7O7.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h1,13H,2H2,(H,7,8)(H,9,10)(H,11,12);/q-1;+1
InChIKeyXCUXYNKLRXULEI-UHFFFAOYSA-N
XLogP-4.43
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.10
LogP ≤ 5-4.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-hydroxypropane-1,2,3-tricarboxylic acid;manganese
CID 90472972
CID 6335619
CID 6335619
2-amino-2-hydroxybutanedioic acid
CID 10313218
pentasodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175539982
2-hydroxypropane-1,2,3-tricarboxylic acid;nickel;trihydrate
CID 155387795
trisodium;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphate
CID 22561562
CID 173238603
CID 173238603
sodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;heptahydrate
CID 173006501
trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 173025138
sodium;2-hydroxypropane-1,2,3-tricarboxylic acid;hydroxide;hydrochloride
CID 86661525
sodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;iron
CID 173003621
3-carboxyoxy-3-hydroxypentanedioic acid
CID 87061582

Frequently Asked Questions

What is the IUPAC name of sodium 2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of sodium 2-hydroxypropane-1,2,3-tricarboxylic acid (CID 175861304) is sodium 2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for sodium 2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for sodium 2-hydroxypropane-1,2,3-tricarboxylic acid is O=C(O)[CH-]C(O)(CC(=O)O)C(=O)O.[Na+].
What is the InChIKey of sodium 2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is XCUXYNKLRXULEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7O7.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h1,13H,2H2,(H,7,8)(H,9,10)(H,11,12);/q-1;+1.
What are the key properties of sodium 2-hydroxypropane-1,2,3-tricarboxylic acid?
sodium 2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 214.10 g/mol, XLogP of -4.43, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 175861304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).