trisodium;but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylate

C10H9Na3O11 — CID 158341797

IUPACtrisodium;but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylate
SMILESO=C(O)C=CC(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H8O7.C4H4O4.3Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-3(6)1-2-4(7)8;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2H,(H,5,6)(H,7,8);;;/q;;3*+1/p-3
InChIKeyGRGGJXKDKLEHTE-UHFFFAOYSA-K
MW374.14 g/mol
LogP-14.53
Rot. Bonds7

About trisodium;but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylate

trisodium;but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 158341797) has the molecular formula C10H9Na3O11 and a molecular weight of 374.14 g/mol. Its IUPAC name is trisodium;but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrisodium;but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID158341797
Molecular FormulaC10H9Na3O11
Molecular Weight374.14 g/mol
Exact Mass373.98
IUPAC Nametrisodium;but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylate
SMILESO=C(O)C=CC(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H8O7.C4H4O4.3Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-3(6)1-2-4(7)8;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2H,(H,5,6)(H,7,8);;;/q;;3*+1/p-3
InChIKeyGRGGJXKDKLEHTE-UHFFFAOYSA-K
XLogP-14.53
TPSA215.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.14
LogP ≤ 5-14.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 172827703
sodium;2-hydroxypropane-1,2,3-tricarboxylate;nickel(2+)
CID 172852177
aluminum;sodium;2-hydroxypropane-1,2,3-tricarboxylate
CID 23327033
dipotassium;sodium;2-hydroxypropane-1,2,3-tricarboxylate
CID 15251596
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CID 23509131
sodium;2-hydroxypropane-1,2,3-tricarboxylate;thorium(4+)
CID 3056942
acetic acid;bis(2-hydroxypropane-1,2,3-tricarboxylate);uranium
CID 159987466
trisodium;hydroxylamine;2-hydroxypropane-1,2,3-tricarboxylate
CID 159887445
hexapotassium;sodium;bis(2-hydroxypropane-1,2,3-tricarboxylate);hydroxide
CID 19774871
dicalcium;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate
CID 174838282
dysprosium(3+);2-hydroxypropane-1,2,3-tricarboxylate
CID 25679
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CID 90472924

Frequently Asked Questions

What is the IUPAC name of trisodium;but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of trisodium;but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylate (CID 158341797) is trisodium;but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for trisodium;but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for trisodium;but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylate is O=C(O)C=CC(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is GRGGJXKDKLEHTE-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H8O7.C4H4O4.3Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-3(6)1-2-4(7)8;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2H,(H,5,6)(H,7,8);;;/q;;3*+1/p-3.
What are the key properties of trisodium;but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylate?
trisodium;but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 374.14 g/mol, XLogP of -14.53, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 158341797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).