sodium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-2-enoate

C9H11NaO6 — CID 175971019

IUPACsodium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C(/C(=O)[O-])C(=O)OCC.[Na+]
InChIInChI=1S/C9H12O6.Na/c1-3-14-7(10)5-6(8(11)12)9(13)15-4-2;/h5H,3-4H2,1-2H3,(H,11,12);/q;+1/p-1/b6-5-;
InChIKeyZABPJDFWGHJZPB-YSMBQZINSA-M
MW238.17 g/mol
LogP-4.21
Rot. Bonds5

About sodium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-2-enoate

sodium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-2-enoate (PubChem CID 175971019) has the molecular formula C9H11NaO6 and a molecular weight of 238.17 g/mol. Its IUPAC name is sodium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-2-enoate.

Molecular Properties

Compound Namesodium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-2-enoate
PubChem CID175971019
Molecular FormulaC9H11NaO6
Molecular Weight238.17 g/mol
Exact Mass238.05
IUPAC Namesodium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C(/C(=O)[O-])C(=O)OCC.[Na+]
InChIInChI=1S/C9H12O6.Na/c1-3-14-7(10)5-6(8(11)12)9(13)15-4-2;/h5H,3-4H2,1-2H3,(H,11,12);/q;+1/p-1/b6-5-;
InChIKeyZABPJDFWGHJZPB-YSMBQZINSA-M
XLogP-4.21
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 5-4.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1,4-diethoxy-1,4-dioxobut-2-en-2-olate
CID 4255552
triethyl 4-ethoxybuta-1,3-diene-1,2,3-tricarboxylate
CID 71332704
1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate
CID 12574374
potassium 2-ethoxy-2-oxoacetate
CID 23678856
1,3-diethoxy-3-oxoprop-1-en-1-olate;methane
CID 158133610
copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate)
CID 171703399
potassium (3Z)-5-ethoxy-5-oxopenta-1,3-dien-3-olate
CID 23698904
diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314
azanium 2-ethoxy-2-oxoacetate
CID 141289359
diethyl (E)-2-propoxybut-2-enedioate
CID 177435728
tetraethyl (E)-prop-2-ene-1,1,2,3-tetracarboxylate
CID 22524680
triethyl (1Z,3E)-3-phenylbuta-1,3-diene-1,2,4-tricarboxylate
CID 102274076

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-2-enoate?
The IUPAC name of sodium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-2-enoate (CID 175971019) is sodium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-2-enoate.
What is the SMILES notation for sodium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-2-enoate?
The canonical SMILES for sodium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-2-enoate is CCOC(=O)/C=C(/C(=O)[O-])C(=O)OCC.[Na+].
What is the InChIKey of sodium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-2-enoate?
The InChIKey is ZABPJDFWGHJZPB-YSMBQZINSA-M. The full InChI is InChI=1S/C9H12O6.Na/c1-3-14-7(10)5-6(8(11)12)9(13)15-4-2;/h5H,3-4H2,1-2H3,(H,11,12);/q;+1/p-1/b6-5-;.
What are the key properties of sodium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-2-enoate?
sodium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-2-enoate has a molecular weight of 238.17 g/mol, XLogP of -4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-2-enoate is sourced from PubChem (CID 175971019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).