1,1,4,6-tetrachlorohex-2-ene

C6H8Cl4 — CID 90964488

IUPAC1,1,4,6-tetrachlorohex-2-ene
SMILESClCCC(Cl)C=CC(Cl)Cl
InChIInChI=1S/C6H8Cl4/c7-4-3-5(8)1-2-6(9)10/h1-2,5-6H,3-4H2
InChIKeyUINXQGIRVIDLQN-UHFFFAOYSA-N
MW221.94 g/mol
LogP3.58
Rot. Bonds4

About 1,1,4,6-tetrachlorohex-2-ene

1,1,4,6-tetrachlorohex-2-ene (PubChem CID 90964488) has the molecular formula C6H8Cl4 and a molecular weight of 221.94 g/mol. Its IUPAC name is 1,1,4,6-tetrachlorohex-2-ene.

Molecular Properties

Compound Name1,1,4,6-tetrachlorohex-2-ene
PubChem CID90964488
Molecular FormulaC6H8Cl4
Molecular Weight221.94 g/mol
Exact Mass219.94
IUPAC Name1,1,4,6-tetrachlorohex-2-ene
SMILESClCCC(Cl)C=CC(Cl)Cl
InChIInChI=1S/C6H8Cl4/c7-4-3-5(8)1-2-6(9)10/h1-2,5-6H,3-4H2
InChIKeyUINXQGIRVIDLQN-UHFFFAOYSA-N
XLogP3.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.94
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1,1,4,6-tetrachlorohex-2-ene 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 1,1,4,6-tetrachlorohex-2-ene?
The IUPAC name of 1,1,4,6-tetrachlorohex-2-ene (CID 90964488) is 1,1,4,6-tetrachlorohex-2-ene.
What is the SMILES notation for 1,1,4,6-tetrachlorohex-2-ene?
The canonical SMILES for 1,1,4,6-tetrachlorohex-2-ene is ClCCC(Cl)C=CC(Cl)Cl.
What is the InChIKey of 1,1,4,6-tetrachlorohex-2-ene?
The InChIKey is UINXQGIRVIDLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl4/c7-4-3-5(8)1-2-6(9)10/h1-2,5-6H,3-4H2.
What are the key properties of 1,1,4,6-tetrachlorohex-2-ene?
1,1,4,6-tetrachlorohex-2-ene has a molecular weight of 221.94 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4,6-tetrachlorohex-2-ene is sourced from PubChem (CID 90964488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).