1,1,1,4,6-pentachlorohexane

C6H9Cl5 — CID 88785795

IUPAC1,1,1,4,6-pentachlorohexane
SMILESClCCC(Cl)CCC(Cl)(Cl)Cl
InChIInChI=1S/C6H9Cl5/c7-4-2-5(8)1-3-6(9,10)11/h5H,1-4H2
InChIKeyNTVZSOKNZLXXCL-UHFFFAOYSA-N
MW258.40 g/mol
LogP4.37
Rot. Bonds4

About 1,1,1,4,6-pentachlorohexane

1,1,1,4,6-pentachlorohexane (PubChem CID 88785795) has the molecular formula C6H9Cl5 and a molecular weight of 258.40 g/mol. Its IUPAC name is 1,1,1,4,6-pentachlorohexane.

Molecular Properties

Compound Name1,1,1,4,6-pentachlorohexane
PubChem CID88785795
Molecular FormulaC6H9Cl5
Molecular Weight258.40 g/mol
Exact Mass255.91
IUPAC Name1,1,1,4,6-pentachlorohexane
SMILESClCCC(Cl)CCC(Cl)(Cl)Cl
InChIInChI=1S/C6H9Cl5/c7-4-2-5(8)1-3-6(9,10)11/h5H,1-4H2
InChIKeyNTVZSOKNZLXXCL-UHFFFAOYSA-N
XLogP4.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 54.37
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 1,1,1,4,6-pentachlorohexane?
The IUPAC name of 1,1,1,4,6-pentachlorohexane (CID 88785795) is 1,1,1,4,6-pentachlorohexane.
What is the SMILES notation for 1,1,1,4,6-pentachlorohexane?
The canonical SMILES for 1,1,1,4,6-pentachlorohexane is ClCCC(Cl)CCC(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1,4,6-pentachlorohexane?
The InChIKey is NTVZSOKNZLXXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Cl5/c7-4-2-5(8)1-3-6(9,10)11/h5H,1-4H2.
What are the key properties of 1,1,1,4,6-pentachlorohexane?
1,1,1,4,6-pentachlorohexane has a molecular weight of 258.40 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,6-pentachlorohexane is sourced from PubChem (CID 88785795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).