trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropanoic acid)

C15H23Na3O16 — CID 173392935

IUPACtrisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropanoic acid)
SMILESCC(O)C(=O)O.CC(O)C(=O)O.CC(O)C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H8O7.3C3H6O3.3Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-2(4)3(5)6;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*2,4H,1H3,(H,5,6);;;/q;;;;3*+1/p-3
InChIKeyCGSYLVVYWACMKV-UHFFFAOYSA-K
MW528.30 g/mol
LogP-15.89
Rot. Bonds8

About trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropanoic acid)

trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropanoic acid) (PubChem CID 173392935) has the molecular formula C15H23Na3O16 and a molecular weight of 528.30 g/mol. Its IUPAC name is trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropanoic acid).

Molecular Properties

Compound Nametrisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropanoic acid)
PubChem CID173392935
Molecular FormulaC15H23Na3O16
Molecular Weight528.30 g/mol
Exact Mass528.07
IUPAC Nametrisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropanoic acid)
SMILESCC(O)C(=O)O.CC(O)C(=O)O.CC(O)C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H8O7.3C3H6O3.3Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-2(4)3(5)6;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*2,4H,1H3,(H,5,6);;;/q;;;;3*+1/p-3
InChIKeyCGSYLVVYWACMKV-UHFFFAOYSA-K
XLogP-15.89
TPSA313.21 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500528.30
LogP ≤ 5-15.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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Related Compounds

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CID 174833879
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calcium;sodium;trizinc;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropanoic acid;acetate;carbonate;selenite
CID 174799016
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CID 15251596
nonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate
CID 172827703
sodium;2-hydroxypropane-1,2,3-tricarboxylate;nickel(2+)
CID 172852177
aluminum;sodium;2-hydroxypropane-1,2,3-tricarboxylate
CID 23327033
sodium;2-hydroxypropane-1,2,3-tricarboxylate;thorium(4+)
CID 3056942
potassium;trisodium;2-hydroxypropane-1,2,3-tricarboxylate;acetate;dihydrate
CID 173181052
acetic acid;bis(2-hydroxypropane-1,2,3-tricarboxylate);uranium
CID 159987466
pentapotassium;2-hydroxypropane-1,2,3-tricarboxylate;diacetate
CID 173491967

Frequently Asked Questions

What is the IUPAC name of trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropanoic acid)?
The IUPAC name of trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropanoic acid) (CID 173392935) is trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropanoic acid).
What is the SMILES notation for trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropanoic acid)?
The canonical SMILES for trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropanoic acid) is CC(O)C(=O)O.CC(O)C(=O)O.CC(O)C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropanoic acid)?
The InChIKey is CGSYLVVYWACMKV-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H8O7.3C3H6O3.3Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-2(4)3(5)6;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*2,4H,1H3,(H,5,6);;;/q;;;;3*+1/p-3.
What are the key properties of trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropanoic acid)?
trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropanoic acid) has a molecular weight of 528.30 g/mol, XLogP of -15.89, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropanoic acid) is sourced from PubChem (CID 173392935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).