1,1,1,2,2,3-hexachlorohexane

C6H8Cl6 — CID 22151176

IUPAC1,1,1,2,2,3-hexachlorohexane
SMILESCCCC(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl6/c1-2-3-4(7)5(8,9)6(10,11)12/h4H,2-3H2,1H3
InChIKeyNGIPHSLFEODPTK-UHFFFAOYSA-N
MW292.85 g/mol
LogP4.94
Rot. Bonds3

About 1,1,1,2,2,3-hexachlorohexane

1,1,1,2,2,3-hexachlorohexane (PubChem CID 22151176) has the molecular formula C6H8Cl6 and a molecular weight of 292.85 g/mol. Its IUPAC name is 1,1,1,2,2,3-hexachlorohexane.

Molecular Properties

Compound Name1,1,1,2,2,3-hexachlorohexane
PubChem CID22151176
Molecular FormulaC6H8Cl6
Molecular Weight292.85 g/mol
Exact Mass289.88
IUPAC Name1,1,1,2,2,3-hexachlorohexane
SMILESCCCC(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl6/c1-2-3-4(7)5(8,9)6(10,11)12/h4H,2-3H2,1H3
InChIKeyNGIPHSLFEODPTK-UHFFFAOYSA-N
XLogP4.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.85
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 139878502
2-chloro-2-methylhexan-3-ol
CID 130124789
2,2,3,3,4,4,5-heptachlorodecan-1-ol
CID 141280857
1,1,2,2-tetrachlorohexan-3-ol
CID 71360035
2,2,3,3,4-pentachlorooctadecanoic acid
CID 54294566
1,1,1,2,2,3-hexabromo-3,4-dichlorododecane
CID 88623568
1,2,3-tribromo-1,2-dichlorohexane
CID 54426648
3-chloro-2,2,6-trimethylnonane
CID 63460923
2,3-dichloroheptan-2-ol
CID 150485073
2-(1,1,2,2,2-pentachloroethyl)heptanal
CID 102588021

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3-hexachlorohexane?
The IUPAC name of 1,1,1,2,2,3-hexachlorohexane (CID 22151176) is 1,1,1,2,2,3-hexachlorohexane.
What is the SMILES notation for 1,1,1,2,2,3-hexachlorohexane?
The canonical SMILES for 1,1,1,2,2,3-hexachlorohexane is CCCC(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1,2,2,3-hexachlorohexane?
The InChIKey is NGIPHSLFEODPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl6/c1-2-3-4(7)5(8,9)6(10,11)12/h4H,2-3H2,1H3.
What are the key properties of 1,1,1,2,2,3-hexachlorohexane?
1,1,1,2,2,3-hexachlorohexane has a molecular weight of 292.85 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3-hexachlorohexane is sourced from PubChem (CID 22151176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).