sodium (E)-4-hydroxy-4-oxobut-2-enoate

C4H3NaO4 — CID 6076814

IUPACsodium (E)-4-hydroxy-4-oxobut-2-enoate
SMILESO=C([O-])/C=C/C(=O)O.[Na+]
InChIInChI=1S/C4H4O4.Na/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+1/p-1/b2-1+;
InChIKeyVRVKOZSIJXBAJG-TYYBGVCCSA-M
MW138.05 g/mol
LogP-4.62
Rot. Bonds2

About sodium (E)-4-hydroxy-4-oxobut-2-enoate

sodium (E)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6076814) has the molecular formula C4H3NaO4 and a molecular weight of 138.05 g/mol. Its IUPAC name is sodium (E)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namesodium (E)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6076814
Molecular FormulaC4H3NaO4
Molecular Weight138.05 g/mol
Exact Mass137.99
IUPAC Namesodium (E)-4-hydroxy-4-oxobut-2-enoate
SMILESO=C([O-])/C=C/C(=O)O.[Na+]
InChIInChI=1S/C4H4O4.Na/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+1/p-1/b2-1+;
InChIKeyVRVKOZSIJXBAJG-TYYBGVCCSA-M
XLogP-4.62
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.05
LogP ≤ 5-4.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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?
The IUPAC name of sodium (E)-4-hydroxy-4-oxobut-2-enoate (CID 6076814) is sodium (E)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for sodium (E)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for sodium (E)-4-hydroxy-4-oxobut-2-enoate is O=C([O-])/C=C/C(=O)O.[Na+].
What is the InChIKey of sodium (E)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is VRVKOZSIJXBAJG-TYYBGVCCSA-M. The full InChI is InChI=1S/C4H4O4.Na/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+1/p-1/b2-1+;.
What are the key properties of sodium (E)-4-hydroxy-4-oxobut-2-enoate?
sodium (E)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 138.05 g/mol, XLogP of -4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6076814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).