trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(propane-1,2,3-triol)

C15H29Na3O16 — CID 173118472

IUPACtrisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(propane-1,2,3-triol)
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].OCC(O)CO.OCC(O)CO.OCC(O)CO.[Na+].[Na+].[Na+]
InChIInChI=1S/C6H8O7.3C3H8O3.3Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;3*4-1-3(6)2-5;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*3-6H,1-2H2;;;/q;;;;3*+1/p-3
InChIKeySMVDYNHMDWZHPL-UHFFFAOYSA-K
MW534.35 g/mol
LogP-19.24
Rot. Bonds11

About trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(propane-1,2,3-triol)

trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(propane-1,2,3-triol) (PubChem CID 173118472) has the molecular formula C15H29Na3O16 and a molecular weight of 534.35 g/mol. Its IUPAC name is trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(propane-1,2,3-triol).

Molecular Properties

Compound Nametrisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(propane-1,2,3-triol)
PubChem CID173118472
Molecular FormulaC15H29Na3O16
Molecular Weight534.35 g/mol
Exact Mass534.11
IUPAC Nametrisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(propane-1,2,3-triol)
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].OCC(O)CO.OCC(O)CO.OCC(O)CO.[Na+].[Na+].[Na+]
InChIInChI=1S/C6H8O7.3C3H8O3.3Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;3*4-1-3(6)2-5;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*3-6H,1-2H2;;;/q;;;;3*+1/p-3
InChIKeySMVDYNHMDWZHPL-UHFFFAOYSA-K
XLogP-19.24
TPSA322.69 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500534.35
LogP ≤ 5-19.24
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

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Related Compounds

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CID 172827703
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CID 172852177
aluminum;sodium;2-hydroxypropane-1,2,3-tricarboxylate
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dipotassium;sodium;2-hydroxypropane-1,2,3-tricarboxylate
CID 15251596
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CID 3056942
trisodium;2-hydroxypropane-1,2,3-tricarboxylate;propan-2-ol;hydrate
CID 174833879
trisodium;hydroxylamine;2-hydroxypropane-1,2,3-tricarboxylate
CID 159887445
hexapotassium;sodium;bis(2-hydroxypropane-1,2,3-tricarboxylate);hydroxide
CID 19774871
tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate)
CID 90472924
2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate
CID 22361291
bis(copper(1+));2-hydroxypropane-1,2,3-tricarboxylate
CID 21120021

Frequently Asked Questions

What is the IUPAC name of trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(propane-1,2,3-triol)?
The IUPAC name of trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(propane-1,2,3-triol) (CID 173118472) is trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(propane-1,2,3-triol).
What is the SMILES notation for trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(propane-1,2,3-triol)?
The canonical SMILES for trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(propane-1,2,3-triol) is O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].OCC(O)CO.OCC(O)CO.OCC(O)CO.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(propane-1,2,3-triol)?
The InChIKey is SMVDYNHMDWZHPL-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H8O7.3C3H8O3.3Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;3*4-1-3(6)2-5;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*3-6H,1-2H2;;;/q;;;;3*+1/p-3.
What are the key properties of trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(propane-1,2,3-triol)?
trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(propane-1,2,3-triol) has a molecular weight of 534.35 g/mol, XLogP of -19.24, 11 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(propane-1,2,3-triol) is sourced from PubChem (CID 173118472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).