3,3,6,6-tetrachloro-1,4-dimethylcyclohexa-1,4-diene

C8H8Cl4 — CID 154379843

IUPAC3,3,6,6-tetrachloro-1,4-dimethylcyclohexa-1,4-diene
SMILESCC1=CC(Cl)(Cl)C(C)=CC1(Cl)Cl
InChIInChI=1S/C8H8Cl4/c1-5-3-8(11,12)6(2)4-7(5,9)10/h3-4H,1-2H3
InChIKeyPPXFTSDUKKCLGH-UHFFFAOYSA-N
MW245.96 g/mol
LogP4.24
Rot. Bonds

About 3,3,6,6-tetrachloro-1,4-dimethylcyclohexa-1,4-diene

3,3,6,6-tetrachloro-1,4-dimethylcyclohexa-1,4-diene (PubChem CID 154379843) has the molecular formula C8H8Cl4 and a molecular weight of 245.96 g/mol. Its IUPAC name is 3,3,6,6-tetrachloro-1,4-dimethylcyclohexa-1,4-diene.

Molecular Properties

Compound Name3,3,6,6-tetrachloro-1,4-dimethylcyclohexa-1,4-diene
PubChem CID154379843
Molecular FormulaC8H8Cl4
Molecular Weight245.96 g/mol
Exact Mass243.94
IUPAC Name3,3,6,6-tetrachloro-1,4-dimethylcyclohexa-1,4-diene
SMILESCC1=CC(Cl)(Cl)C(C)=CC1(Cl)Cl
InChIInChI=1S/C8H8Cl4/c1-5-3-8(11,12)6(2)4-7(5,9)10/h3-4H,1-2H3
InChIKeyPPXFTSDUKKCLGH-UHFFFAOYSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.96
LogP ≤ 54.24
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,6,6-tetrachloro-1,4-dimethylcyclohexa-1,4-diene?
The IUPAC name of 3,3,6,6-tetrachloro-1,4-dimethylcyclohexa-1,4-diene (CID 154379843) is 3,3,6,6-tetrachloro-1,4-dimethylcyclohexa-1,4-diene.
What is the SMILES notation for 3,3,6,6-tetrachloro-1,4-dimethylcyclohexa-1,4-diene?
The canonical SMILES for 3,3,6,6-tetrachloro-1,4-dimethylcyclohexa-1,4-diene is CC1=CC(Cl)(Cl)C(C)=CC1(Cl)Cl.
What is the InChIKey of 3,3,6,6-tetrachloro-1,4-dimethylcyclohexa-1,4-diene?
The InChIKey is PPXFTSDUKKCLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl4/c1-5-3-8(11,12)6(2)4-7(5,9)10/h3-4H,1-2H3.
What are the key properties of 3,3,6,6-tetrachloro-1,4-dimethylcyclohexa-1,4-diene?
3,3,6,6-tetrachloro-1,4-dimethylcyclohexa-1,4-diene has a molecular weight of 245.96 g/mol, XLogP of 4.24, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6-tetrachloro-1,4-dimethylcyclohexa-1,4-diene is sourced from PubChem (CID 154379843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).