1,1,1,6,6,6-hexachlorohexane-3,4-dione

C6H4Cl6O2 — CID 139930599

IUPAC1,1,1,6,6,6-hexachlorohexane-3,4-dione
SMILESO=C(CC(Cl)(Cl)Cl)C(=O)CC(Cl)(Cl)Cl
InChIInChI=1S/C6H4Cl6O2/c7-5(8,9)1-3(13)4(14)2-6(10,11)12/h1-2H2
InChIKeyKJLWMZZSRPGNCZ-UHFFFAOYSA-N
MW320.81 g/mol
LogP3.65
Rot. Bonds3

About 1,1,1,6,6,6-hexachlorohexane-3,4-dione

1,1,1,6,6,6-hexachlorohexane-3,4-dione (PubChem CID 139930599) has the molecular formula C6H4Cl6O2 and a molecular weight of 320.81 g/mol. Its IUPAC name is 1,1,1,6,6,6-hexachlorohexane-3,4-dione.

Molecular Properties

Compound Name1,1,1,6,6,6-hexachlorohexane-3,4-dione
PubChem CID139930599
Molecular FormulaC6H4Cl6O2
Molecular Weight320.81 g/mol
Exact Mass317.83
IUPAC Name1,1,1,6,6,6-hexachlorohexane-3,4-dione
SMILESO=C(CC(Cl)(Cl)Cl)C(=O)CC(Cl)(Cl)Cl
InChIInChI=1S/C6H4Cl6O2/c7-5(8,9)1-3(13)4(14)2-6(10,11)12/h1-2H2
InChIKeyKJLWMZZSRPGNCZ-UHFFFAOYSA-N
XLogP3.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.81
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 87720469
sodium;hydride;3,3,3-trichloropropanoic acid
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CID 134894748
propan-2-one;1,1,1,2-tetrachloroethane
CID 19428789
ethoxyethane;3,3,3-trichloropropanoic acid
CID 88517444
magnesium bis(4,4,4-trichlorobutanoate)
CID 140531425
2,2,2-trichloroethylurea
CID 21321524
acetic acid;bis(1,1,1-trichloropropane)
CID 173372937
acetic acid;1,1,1-trichloropropane
CID 173429794
europium(3+);tris(2,2,2-trichloroacetate)
CID 15799698
silver 2,2,2-trichloroacetate
CID 22311595
strontium bis(2,2,2-trichloroacetate)
CID 161000929

Frequently Asked Questions

What is the IUPAC name of 1,1,1,6,6,6-hexachlorohexane-3,4-dione?
The IUPAC name of 1,1,1,6,6,6-hexachlorohexane-3,4-dione (CID 139930599) is 1,1,1,6,6,6-hexachlorohexane-3,4-dione.
What is the SMILES notation for 1,1,1,6,6,6-hexachlorohexane-3,4-dione?
The canonical SMILES for 1,1,1,6,6,6-hexachlorohexane-3,4-dione is O=C(CC(Cl)(Cl)Cl)C(=O)CC(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1,6,6,6-hexachlorohexane-3,4-dione?
The InChIKey is KJLWMZZSRPGNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl6O2/c7-5(8,9)1-3(13)4(14)2-6(10,11)12/h1-2H2.
What are the key properties of 1,1,1,6,6,6-hexachlorohexane-3,4-dione?
1,1,1,6,6,6-hexachlorohexane-3,4-dione has a molecular weight of 320.81 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,6,6,6-hexachlorohexane-3,4-dione is sourced from PubChem (CID 139930599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).