potassium (E)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate

C5H6ClKO3 — CID 23711836

IUPACpotassium (E)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate
SMILESCCOC(=O)/C(Cl)=C\[O-].[K+]
InChIInChI=1S/C5H7ClO3.K/c1-2-9-5(8)4(6)3-7;/h3,7H,2H2,1H3;/q;+1/p-1/b4-3+;
InChIKeyVNYBCCNBKXOXGE-BJILWQEISA-M
MW188.65 g/mol
LogP-3.01
Rot. Bonds2

About potassium (E)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate

potassium (E)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate (PubChem CID 23711836) has the molecular formula C5H6ClKO3 and a molecular weight of 188.65 g/mol. Its IUPAC name is potassium (E)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Namepotassium (E)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate
PubChem CID23711836
Molecular FormulaC5H6ClKO3
Molecular Weight188.65 g/mol
Exact Mass187.96
IUPAC Namepotassium (E)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate
SMILESCCOC(=O)/C(Cl)=C\[O-].[K+]
InChIInChI=1S/C5H7ClO3.K/c1-2-9-5(8)4(6)3-7;/h3,7H,2H2,1H3;/q;+1/p-1/b4-3+;
InChIKeyVNYBCCNBKXOXGE-BJILWQEISA-M
XLogP-3.01
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 5-3.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of potassium (E)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate?
The IUPAC name of potassium (E)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate (CID 23711836) is potassium (E)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate.
What is the SMILES notation for potassium (E)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate?
The canonical SMILES for potassium (E)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate is CCOC(=O)/C(Cl)=C\[O-].[K+].
What is the InChIKey of potassium (E)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate?
The InChIKey is VNYBCCNBKXOXGE-BJILWQEISA-M. The full InChI is InChI=1S/C5H7ClO3.K/c1-2-9-5(8)4(6)3-7;/h3,7H,2H2,1H3;/q;+1/p-1/b4-3+;.
What are the key properties of potassium (E)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate?
potassium (E)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate has a molecular weight of 188.65 g/mol, XLogP of -3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (E)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 23711836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).