1,1,2,3,4,4-hexachlorobuta-1,3-diene;1,1,1,2,2,2-hexachloroethane

C6Cl12 — CID 160669279

IUPAC1,1,2,3,4,4-hexachlorobuta-1,3-diene;1,1,1,2,2,2-hexachloroethane
SMILESClC(Cl)(Cl)C(Cl)(Cl)Cl.ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl
InChIInChI=1S/C4Cl6.C2Cl6/c5-1(3(7)8)2(6)4(9)10;3-1(4,5)2(6,7)8
InChIKeyRMSFKXMTAQSMHY-UHFFFAOYSA-N
MW497.50 g/mol
LogP8.48
Rot. Bonds1

About 1,1,2,3,4,4-hexachlorobuta-1,3-diene;1,1,1,2,2,2-hexachloroethane

1,1,2,3,4,4-hexachlorobuta-1,3-diene;1,1,1,2,2,2-hexachloroethane (PubChem CID 160669279) has the molecular formula C6Cl12 and a molecular weight of 497.50 g/mol. Its IUPAC name is 1,1,2,3,4,4-hexachlorobuta-1,3-diene;1,1,1,2,2,2-hexachloroethane.

Molecular Properties

Compound Name1,1,2,3,4,4-hexachlorobuta-1,3-diene;1,1,1,2,2,2-hexachloroethane
PubChem CID160669279
Molecular FormulaC6Cl12
Molecular Weight497.50 g/mol
Exact Mass491.63
IUPAC Name1,1,2,3,4,4-hexachlorobuta-1,3-diene;1,1,1,2,2,2-hexachloroethane
SMILESClC(Cl)(Cl)C(Cl)(Cl)Cl.ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl
InChIInChI=1S/C4Cl6.C2Cl6/c5-1(3(7)8)2(6)4(9)10;3-1(4,5)2(6,7)8
InChIKeyRMSFKXMTAQSMHY-UHFFFAOYSA-N
XLogP8.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.50
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,4,4-hexachlorobuta-1,3-diene;1,1,1,2,2,2-hexachloroethane?
The IUPAC name of 1,1,2,3,4,4-hexachlorobuta-1,3-diene;1,1,1,2,2,2-hexachloroethane (CID 160669279) is 1,1,2,3,4,4-hexachlorobuta-1,3-diene;1,1,1,2,2,2-hexachloroethane.
What is the SMILES notation for 1,1,2,3,4,4-hexachlorobuta-1,3-diene;1,1,1,2,2,2-hexachloroethane?
The canonical SMILES for 1,1,2,3,4,4-hexachlorobuta-1,3-diene;1,1,1,2,2,2-hexachloroethane is ClC(Cl)(Cl)C(Cl)(Cl)Cl.ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl.
What is the InChIKey of 1,1,2,3,4,4-hexachlorobuta-1,3-diene;1,1,1,2,2,2-hexachloroethane?
The InChIKey is RMSFKXMTAQSMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4Cl6.C2Cl6/c5-1(3(7)8)2(6)4(9)10;3-1(4,5)2(6,7)8.
What are the key properties of 1,1,2,3,4,4-hexachlorobuta-1,3-diene;1,1,1,2,2,2-hexachloroethane?
1,1,2,3,4,4-hexachlorobuta-1,3-diene;1,1,1,2,2,2-hexachloroethane has a molecular weight of 497.50 g/mol, XLogP of 8.48, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3,4,4-hexachlorobuta-1,3-diene;1,1,1,2,2,2-hexachloroethane is sourced from PubChem (CID 160669279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).