sodium;(E)-4-hydroxy-4-oxobut-2-enoate;2-hydroxypropane-1,2,3-tricarboxylic acid

C10H11NaO11 — CID 121254688

IUPACsodium;(E)-4-hydroxy-4-oxobut-2-enoate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])/C=C/C(=O)O.[Na+]
InChIInChI=1S/C6H8O7.C4H4O4.Na/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;;+1/p-1/b;2-1+;
InChIKeyAXHMZNDCILFYBC-JITBQSAISA-M
MW330.18 g/mol
LogP-5.87
Rot. Bonds7

About sodium;(E)-4-hydroxy-4-oxobut-2-enoate;2-hydroxypropane-1,2,3-tricarboxylic acid

sodium;(E)-4-hydroxy-4-oxobut-2-enoate;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 121254688) has the molecular formula C10H11NaO11 and a molecular weight of 330.18 g/mol. Its IUPAC name is sodium;(E)-4-hydroxy-4-oxobut-2-enoate;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Namesodium;(E)-4-hydroxy-4-oxobut-2-enoate;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID121254688
Molecular FormulaC10H11NaO11
Molecular Weight330.18 g/mol
Exact Mass330.02
IUPAC Namesodium;(E)-4-hydroxy-4-oxobut-2-enoate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])/C=C/C(=O)O.[Na+]
InChIInChI=1S/C6H8O7.C4H4O4.Na/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;;+1/p-1/b;2-1+;
InChIKeyAXHMZNDCILFYBC-JITBQSAISA-M
XLogP-5.87
TPSA209.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 5-5.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;(E)-4-hydroxy-4-oxobut-2-enoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of sodium;(E)-4-hydroxy-4-oxobut-2-enoate;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 121254688) is sodium;(E)-4-hydroxy-4-oxobut-2-enoate;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for sodium;(E)-4-hydroxy-4-oxobut-2-enoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for sodium;(E)-4-hydroxy-4-oxobut-2-enoate;2-hydroxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])/C=C/C(=O)O.[Na+].
What is the InChIKey of sodium;(E)-4-hydroxy-4-oxobut-2-enoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is AXHMZNDCILFYBC-JITBQSAISA-M. The full InChI is InChI=1S/C6H8O7.C4H4O4.Na/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;;+1/p-1/b;2-1+;.
What are the key properties of sodium;(E)-4-hydroxy-4-oxobut-2-enoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
sodium;(E)-4-hydroxy-4-oxobut-2-enoate;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 330.18 g/mol, XLogP of -5.87, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(E)-4-hydroxy-4-oxobut-2-enoate;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 121254688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).