(Z)-1-chloro-4-ethoxy-4-oxobut-2-en-2-olate

C6H8ClO3- — CID 135042062

IUPAC(Z)-1-chloro-4-ethoxy-4-oxobut-2-en-2-olate
SMILESCCOC(=O)/C=C(\[O-])CCl
InChIInChI=1S/C6H9ClO3/c1-2-10-6(9)3-5(8)4-7/h3,8H,2,4H2,1H3/p-1/b5-3-
InChIKeySIKOQTCVKLOWKN-HYXAFXHYSA-M
MW163.58 g/mol
LogP0.03
Rot. Bonds3

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

(Z)-1-chloro-4-ethoxy-4-oxobut-2-en-2-olate (PubChem CID 135042062) has the molecular formula C6H8ClO3- and a molecular weight of 163.58 g/mol. Its IUPAC name is (Z)-1-chloro-4-ethoxy-4-oxobut-2-en-2-olate.

Molecular Properties

Compound Name(Z)-1-chloro-4-ethoxy-4-oxobut-2-en-2-olate
PubChem CID135042062
Molecular FormulaC6H8ClO3-
Molecular Weight163.58 g/mol
Exact Mass163.02
IUPAC Name(Z)-1-chloro-4-ethoxy-4-oxobut-2-en-2-olate
SMILESCCOC(=O)/C=C(\[O-])CCl
InChIInChI=1S/C6H9ClO3/c1-2-10-6(9)3-5(8)4-7/h3,8H,2,4H2,1H3/p-1/b5-3-
InChIKeySIKOQTCVKLOWKN-HYXAFXHYSA-M
XLogP0.03
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.58
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-1-chloro-4-ethoxy-4-oxobut-2-en-2-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-1-chloro-4-ethoxy-4-oxobut-2-en-2-olate?
The IUPAC name of (Z)-1-chloro-4-ethoxy-4-oxobut-2-en-2-olate (CID 135042062) is (Z)-1-chloro-4-ethoxy-4-oxobut-2-en-2-olate.
What is the SMILES notation for (Z)-1-chloro-4-ethoxy-4-oxobut-2-en-2-olate?
The canonical SMILES for (Z)-1-chloro-4-ethoxy-4-oxobut-2-en-2-olate is CCOC(=O)/C=C(\[O-])CCl.
What is the InChIKey of (Z)-1-chloro-4-ethoxy-4-oxobut-2-en-2-olate?
The InChIKey is SIKOQTCVKLOWKN-HYXAFXHYSA-M. The full InChI is InChI=1S/C6H9ClO3/c1-2-10-6(9)3-5(8)4-7/h3,8H,2,4H2,1H3/p-1/b5-3-.
What are the key properties of (Z)-1-chloro-4-ethoxy-4-oxobut-2-en-2-olate?
(Z)-1-chloro-4-ethoxy-4-oxobut-2-en-2-olate has a molecular weight of 163.58 g/mol, XLogP of 0.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-chloro-4-ethoxy-4-oxobut-2-en-2-olate is sourced from PubChem (CID 135042062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).