sodium (E)-1,4-diethoxy-3-methyl-1,4-dioxobut-2-en-2-olate

C9H13NaO5 — CID 23722388

IUPACsodium (E)-1,4-diethoxy-3-methyl-1,4-dioxobut-2-en-2-olate
SMILESCCOC(=O)/C(C)=C(/[O-])C(=O)OCC.[Na+]
InChIInChI=1S/C9H14O5.Na/c1-4-13-8(11)6(3)7(10)9(12)14-5-2;/h10H,4-5H2,1-3H3;/q;+1/p-1/b7-6+;
InChIKeyQWDCFYNWTQWMCQ-UHDJGPCESA-M
MW224.19 g/mol
LogP-3.25
Rot. Bonds4

About sodium (E)-1,4-diethoxy-3-methyl-1,4-dioxobut-2-en-2-olate

sodium (E)-1,4-diethoxy-3-methyl-1,4-dioxobut-2-en-2-olate (PubChem CID 23722388) has the molecular formula C9H13NaO5 and a molecular weight of 224.19 g/mol. Its IUPAC name is sodium (E)-1,4-diethoxy-3-methyl-1,4-dioxobut-2-en-2-olate.

Molecular Properties

Compound Namesodium (E)-1,4-diethoxy-3-methyl-1,4-dioxobut-2-en-2-olate
PubChem CID23722388
Molecular FormulaC9H13NaO5
Molecular Weight224.19 g/mol
Exact Mass224.07
IUPAC Namesodium (E)-1,4-diethoxy-3-methyl-1,4-dioxobut-2-en-2-olate
SMILESCCOC(=O)/C(C)=C(/[O-])C(=O)OCC.[Na+]
InChIInChI=1S/C9H14O5.Na/c1-4-13-8(11)6(3)7(10)9(12)14-5-2;/h10H,4-5H2,1-3H3;/q;+1/p-1/b7-6+;
InChIKeyQWDCFYNWTQWMCQ-UHDJGPCESA-M
XLogP-3.25
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 5-3.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Sodium 1,4-diethoxy-1,4-dioxobut-2-en-2-olate
CID 16462971
Diethyl (2Z)-2-hydroxy-3-methylbut-2-enedioate
CID 54694609
sodium (E)-1,4-diethoxy-1,4-dioxobut-2-en-2-olate
CID 21062959
Ethyl sodium oxaloacetate
CID 44134875
(Z)-4-ethoxy-3-hydroxy-2-methyl-4-oxobut-2-enoic acid
CID 88936827
(+)-Diethylepoxyfumarate
CID 129775711
diethyl (E)-2-hydroxy-3-methylbut-2-enedioate
CID 54714067
2-Butenedioic acid, diethyl ester, sodium salt
CID 54723286
1-O-ethyl 4-O-methyl (Z)-3-hydroxy-2-methylbut-2-enedioate
CID 134922200
1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-methylbut-2-enedioate
CID 134988642
Ethyl 3-acetyloxy-2-methylbut-2-enoate
CID 232027
Methyl 2-acetyloxy-3-methylbut-2-enoate
CID 20347214

Frequently Asked Questions

What is the IUPAC name of sodium (E)-1,4-diethoxy-3-methyl-1,4-dioxobut-2-en-2-olate?
The IUPAC name of sodium (E)-1,4-diethoxy-3-methyl-1,4-dioxobut-2-en-2-olate (CID 23722388) is sodium (E)-1,4-diethoxy-3-methyl-1,4-dioxobut-2-en-2-olate.
What is the SMILES notation for sodium (E)-1,4-diethoxy-3-methyl-1,4-dioxobut-2-en-2-olate?
The canonical SMILES for sodium (E)-1,4-diethoxy-3-methyl-1,4-dioxobut-2-en-2-olate is CCOC(=O)/C(C)=C(/[O-])C(=O)OCC.[Na+].
What is the InChIKey of sodium (E)-1,4-diethoxy-3-methyl-1,4-dioxobut-2-en-2-olate?
The InChIKey is QWDCFYNWTQWMCQ-UHDJGPCESA-M. The full InChI is InChI=1S/C9H14O5.Na/c1-4-13-8(11)6(3)7(10)9(12)14-5-2;/h10H,4-5H2,1-3H3;/q;+1/p-1/b7-6+;.
What are the key properties of sodium (E)-1,4-diethoxy-3-methyl-1,4-dioxobut-2-en-2-olate?
sodium (E)-1,4-diethoxy-3-methyl-1,4-dioxobut-2-en-2-olate has a molecular weight of 224.19 g/mol, XLogP of -3.25, 4 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-methyl-1,4-dioxobut-2-en-2-olate is sourced from PubChem (CID 23722388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).