1,1,1-trichloro-4,4-dimethoxybut-3-en-2-one

C6H7Cl3O3 — CID 86149646

IUPAC1,1,1-trichloro-4,4-dimethoxybut-3-en-2-one
SMILESCOC(=CC(=O)C(Cl)(Cl)Cl)OC
InChIInChI=1S/C6H7Cl3O3/c1-11-5(12-2)3-4(10)6(7,8)9/h3H,1-2H3
InChIKeyHRUMOQOQPDHZRJ-UHFFFAOYSA-N
MW233.48 g/mol
LogP2.06
Rot. Bonds3

About 1,1,1-trichloro-4,4-dimethoxybut-3-en-2-one

1,1,1-trichloro-4,4-dimethoxybut-3-en-2-one (PubChem CID 86149646) has the molecular formula C6H7Cl3O3 and a molecular weight of 233.48 g/mol. Its IUPAC name is 1,1,1-trichloro-4,4-dimethoxybut-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trichloro-4,4-dimethoxybut-3-en-2-one
PubChem CID86149646
Molecular FormulaC6H7Cl3O3
Molecular Weight233.48 g/mol
Exact Mass231.95
IUPAC Name1,1,1-trichloro-4,4-dimethoxybut-3-en-2-one
SMILESCOC(=CC(=O)C(Cl)(Cl)Cl)OC
InChIInChI=1S/C6H7Cl3O3/c1-11-5(12-2)3-4(10)6(7,8)9/h3H,1-2H3
InChIKeyHRUMOQOQPDHZRJ-UHFFFAOYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.48
LogP ≤ 52.06
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 1,1,1-trichloro-4,4-dimethoxybut-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 1,1,1-trichloro-4,4-dimethoxybut-3-en-2-one?
The IUPAC name of 1,1,1-trichloro-4,4-dimethoxybut-3-en-2-one (CID 86149646) is 1,1,1-trichloro-4,4-dimethoxybut-3-en-2-one.
What is the SMILES notation for 1,1,1-trichloro-4,4-dimethoxybut-3-en-2-one?
The canonical SMILES for 1,1,1-trichloro-4,4-dimethoxybut-3-en-2-one is COC(=CC(=O)C(Cl)(Cl)Cl)OC.
What is the InChIKey of 1,1,1-trichloro-4,4-dimethoxybut-3-en-2-one?
The InChIKey is HRUMOQOQPDHZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl3O3/c1-11-5(12-2)3-4(10)6(7,8)9/h3H,1-2H3.
What are the key properties of 1,1,1-trichloro-4,4-dimethoxybut-3-en-2-one?
1,1,1-trichloro-4,4-dimethoxybut-3-en-2-one has a molecular weight of 233.48 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-4,4-dimethoxybut-3-en-2-one is sourced from PubChem (CID 86149646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).