sodium (E)-1,4-diethoxy-3,4-dioxobut-1-en-1-olate

C8H11NaO5 — CID 23690942

IUPACsodium (E)-1,4-diethoxy-3,4-dioxobut-1-en-1-olate
SMILESCCOC(=O)C(=O)/C=C(\[O-])OCC.[Na+]
InChIInChI=1S/C8H12O5.Na/c1-3-12-7(10)5-6(9)8(11)13-4-2;/h5,10H,3-4H2,1-2H3;/q;+1/p-1/b7-5+;
InChIKeyCCXJXBVYNRIJRJ-GZOLSCHFSA-M
MW210.16 g/mol
LogP-3.64
Rot. Bonds5

About sodium (E)-1,4-diethoxy-3,4-dioxobut-1-en-1-olate

sodium (E)-1,4-diethoxy-3,4-dioxobut-1-en-1-olate (PubChem CID 23690942) has the molecular formula C8H11NaO5 and a molecular weight of 210.16 g/mol. Its IUPAC name is sodium (E)-1,4-diethoxy-3,4-dioxobut-1-en-1-olate.

Molecular Properties

Compound Namesodium (E)-1,4-diethoxy-3,4-dioxobut-1-en-1-olate
PubChem CID23690942
Molecular FormulaC8H11NaO5
Molecular Weight210.16 g/mol
Exact Mass210.05
IUPAC Namesodium (E)-1,4-diethoxy-3,4-dioxobut-1-en-1-olate
SMILESCCOC(=O)C(=O)/C=C(\[O-])OCC.[Na+]
InChIInChI=1S/C8H12O5.Na/c1-3-12-7(10)5-6(9)8(11)13-4-2;/h5,10H,3-4H2,1-2H3;/q;+1/p-1/b7-5+;
InChIKeyCCXJXBVYNRIJRJ-GZOLSCHFSA-M
XLogP-3.64
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.16
LogP ≤ 5-3.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (E)-1,4-diethoxy-3,4-dioxobut-1-en-1-olate?
The IUPAC name of sodium (E)-1,4-diethoxy-3,4-dioxobut-1-en-1-olate (CID 23690942) is sodium (E)-1,4-diethoxy-3,4-dioxobut-1-en-1-olate.
What is the SMILES notation for sodium (E)-1,4-diethoxy-3,4-dioxobut-1-en-1-olate?
The canonical SMILES for sodium (E)-1,4-diethoxy-3,4-dioxobut-1-en-1-olate is CCOC(=O)C(=O)/C=C(\[O-])OCC.[Na+].
What is the InChIKey of sodium (E)-1,4-diethoxy-3,4-dioxobut-1-en-1-olate?
The InChIKey is CCXJXBVYNRIJRJ-GZOLSCHFSA-M. The full InChI is InChI=1S/C8H12O5.Na/c1-3-12-7(10)5-6(9)8(11)13-4-2;/h5,10H,3-4H2,1-2H3;/q;+1/p-1/b7-5+;.
What are the key properties of sodium (E)-1,4-diethoxy-3,4-dioxobut-1-en-1-olate?
sodium (E)-1,4-diethoxy-3,4-dioxobut-1-en-1-olate has a molecular weight of 210.16 g/mol, XLogP of -3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-1,4-diethoxy-3,4-dioxobut-1-en-1-olate is sourced from PubChem (CID 23690942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).