potassium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-1-en-1-olate

C9H13KO5 — CID 155928082

IUPACpotassium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-1-en-1-olate
SMILESCCOC(=O)C/C(=C/[O-])C(=O)OCC.[K+]
InChIInChI=1S/C9H14O5.K/c1-3-13-8(11)5-7(6-10)9(12)14-4-2;/h6,10H,3-5H2,1-2H3;/q;+1/p-1/b7-6-;
InChIKeyWBWQDZMBOOWOMR-NAFXZHHSSA-M
MW240.30 g/mol
LogP-3.25
Rot. Bonds5

About potassium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-1-en-1-olate

potassium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-1-en-1-olate (PubChem CID 155928082) has the molecular formula C9H13KO5 and a molecular weight of 240.30 g/mol. Its IUPAC name is potassium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-1-en-1-olate.

Molecular Properties

Compound Namepotassium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-1-en-1-olate
PubChem CID155928082
Molecular FormulaC9H13KO5
Molecular Weight240.30 g/mol
Exact Mass240.04
IUPAC Namepotassium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-1-en-1-olate
SMILESCCOC(=O)C/C(=C/[O-])C(=O)OCC.[K+]
InChIInChI=1S/C9H14O5.K/c1-3-13-8(11)5-7(6-10)9(12)14-4-2;/h6,10H,3-5H2,1-2H3;/q;+1/p-1/b7-6-;
InChIKeyWBWQDZMBOOWOMR-NAFXZHHSSA-M
XLogP-3.25
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
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

diethyl (2Z)-2-ethylidenebutanedioate
CID 6377105
diethyl (2Z)-2-(hydroxymethylidene)butanedioate
CID 6003327
carbonic acid;bis(diethyl 2-ethylidenebutanedioate)
CID 175387869
diethyl (3Z)-3-(hydroxymethylidene)-4-oxoheptanedioate
CID 134987737
diethyl 2-(3-methylbutylidene)butanedioate
CID 87709740
potassium;diethyl propanedioate;sulfanide
CID 159289328
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
diethyl 2-[(4-chlorophenyl)methylidene]butanedioate
CID 85409409
azane;3-ethoxy-3-oxopropanoic acid
CID 173322885
zinc 3-ethoxy-3-oxopropanoic acid
CID 24997498
3-ethoxy-3-oxopropanoic acid chloride
CID 21107838

Frequently Asked Questions

What is the IUPAC name of potassium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-1-en-1-olate?
The IUPAC name of potassium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-1-en-1-olate (CID 155928082) is potassium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-1-en-1-olate.
What is the SMILES notation for potassium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-1-en-1-olate?
The canonical SMILES for potassium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-1-en-1-olate is CCOC(=O)C/C(=C/[O-])C(=O)OCC.[K+].
What is the InChIKey of potassium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-1-en-1-olate?
The InChIKey is WBWQDZMBOOWOMR-NAFXZHHSSA-M. The full InChI is InChI=1S/C9H14O5.K/c1-3-13-8(11)5-7(6-10)9(12)14-4-2;/h6,10H,3-5H2,1-2H3;/q;+1/p-1/b7-6-;.
What are the key properties of potassium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-1-en-1-olate?
potassium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-1-en-1-olate has a molecular weight of 240.30 g/mol, XLogP of -3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-1-en-1-olate is sourced from PubChem (CID 155928082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).