(Z)-1,1,1,3-tetrachloro-4-ethoxybut-3-en-2-one

C6H6Cl4O2 — CID 23245237

IUPAC(Z)-1,1,1,3-tetrachloro-4-ethoxybut-3-en-2-one
SMILESCCO/C=C(\Cl)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H6Cl4O2/c1-2-12-3-4(7)5(11)6(8,9)10/h3H,2H2,1H3/b4-3-
InChIKeyOJNHDUCABJEARO-ARJAWSKDSA-N
MW251.92 g/mol
LogP3.04
Rot. Bonds3

About (Z)-1,1,1,3-tetrachloro-4-ethoxybut-3-en-2-one

(Z)-1,1,1,3-tetrachloro-4-ethoxybut-3-en-2-one (PubChem CID 23245237) has the molecular formula C6H6Cl4O2 and a molecular weight of 251.92 g/mol. Its IUPAC name is (Z)-1,1,1,3-tetrachloro-4-ethoxybut-3-en-2-one.

Molecular Properties

Compound Name(Z)-1,1,1,3-tetrachloro-4-ethoxybut-3-en-2-one
PubChem CID23245237
Molecular FormulaC6H6Cl4O2
Molecular Weight251.92 g/mol
Exact Mass249.91
IUPAC Name(Z)-1,1,1,3-tetrachloro-4-ethoxybut-3-en-2-one
SMILESCCO/C=C(\Cl)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H6Cl4O2/c1-2-12-3-4(7)5(11)6(8,9)10/h3H,2H2,1H3/b4-3-
InChIKeyOJNHDUCABJEARO-ARJAWSKDSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.92
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-1,1,1,3-tetrachloro-4-ethoxybut-3-en-2-one 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)-1,1,1,3-tetrachloro-4-ethoxybut-3-en-2-one?
The IUPAC name of (Z)-1,1,1,3-tetrachloro-4-ethoxybut-3-en-2-one (CID 23245237) is (Z)-1,1,1,3-tetrachloro-4-ethoxybut-3-en-2-one.
What is the SMILES notation for (Z)-1,1,1,3-tetrachloro-4-ethoxybut-3-en-2-one?
The canonical SMILES for (Z)-1,1,1,3-tetrachloro-4-ethoxybut-3-en-2-one is CCO/C=C(\Cl)C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of (Z)-1,1,1,3-tetrachloro-4-ethoxybut-3-en-2-one?
The InChIKey is OJNHDUCABJEARO-ARJAWSKDSA-N. The full InChI is InChI=1S/C6H6Cl4O2/c1-2-12-3-4(7)5(11)6(8,9)10/h3H,2H2,1H3/b4-3-.
What are the key properties of (Z)-1,1,1,3-tetrachloro-4-ethoxybut-3-en-2-one?
(Z)-1,1,1,3-tetrachloro-4-ethoxybut-3-en-2-one has a molecular weight of 251.92 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1,3-tetrachloro-4-ethoxybut-3-en-2-one is sourced from PubChem (CID 23245237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).