1,1,3,3,4,4,4-heptachlorobut-1-ene

C4HCl7 — CID 13402819

IUPAC1,1,3,3,4,4,4-heptachlorobut-1-ene
SMILESClC(Cl)=CC(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C4HCl7/c5-2(6)1-3(7,8)4(9,10)11/h1H
InChIKeyXSYIICYJMGFYKM-UHFFFAOYSA-N
MW297.22 g/mol
LogP4.85
Rot. Bonds1

About 1,1,3,3,4,4,4-heptachlorobut-1-ene

1,1,3,3,4,4,4-heptachlorobut-1-ene (PubChem CID 13402819) has the molecular formula C4HCl7 and a molecular weight of 297.22 g/mol. Its IUPAC name is 1,1,3,3,4,4,4-heptachlorobut-1-ene.

Molecular Properties

Compound Name1,1,3,3,4,4,4-heptachlorobut-1-ene
PubChem CID13402819
Molecular FormulaC4HCl7
Molecular Weight297.22 g/mol
Exact Mass293.79
IUPAC Name1,1,3,3,4,4,4-heptachlorobut-1-ene
SMILESClC(Cl)=CC(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C4HCl7/c5-2(6)1-3(7,8)4(9,10)11/h1H
InChIKeyXSYIICYJMGFYKM-UHFFFAOYSA-N
XLogP4.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,4,4,4-heptachlorobut-1-ene?
The IUPAC name of 1,1,3,3,4,4,4-heptachlorobut-1-ene (CID 13402819) is 1,1,3,3,4,4,4-heptachlorobut-1-ene.
What is the SMILES notation for 1,1,3,3,4,4,4-heptachlorobut-1-ene?
The canonical SMILES for 1,1,3,3,4,4,4-heptachlorobut-1-ene is ClC(Cl)=CC(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,3,3,4,4,4-heptachlorobut-1-ene?
The InChIKey is XSYIICYJMGFYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HCl7/c5-2(6)1-3(7,8)4(9,10)11/h1H.
What are the key properties of 1,1,3,3,4,4,4-heptachlorobut-1-ene?
1,1,3,3,4,4,4-heptachlorobut-1-ene has a molecular weight of 297.22 g/mol, XLogP of 4.85, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,4,4,4-heptachlorobut-1-ene is sourced from PubChem (CID 13402819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).