1,1,3,4,4,5,6,6-octachlorohex-1-ene

C6H4Cl8 — CID 154425891

IUPAC1,1,3,4,4,5,6,6-octachlorohex-1-ene
SMILESClC(Cl)=CC(Cl)C(Cl)(Cl)C(Cl)C(Cl)Cl
InChIInChI=1S/C6H4Cl8/c7-2(1-3(8)9)6(13,14)4(10)5(11)12/h1-2,4-5H
InChIKeyMJUNFHXFCPXPNW-UHFFFAOYSA-N
MW359.72 g/mol
LogP5.50
Rot. Bonds4

About 1,1,3,4,4,5,6,6-octachlorohex-1-ene

1,1,3,4,4,5,6,6-octachlorohex-1-ene (PubChem CID 154425891) has the molecular formula C6H4Cl8 and a molecular weight of 359.72 g/mol. Its IUPAC name is 1,1,3,4,4,5,6,6-octachlorohex-1-ene.

Molecular Properties

Compound Name1,1,3,4,4,5,6,6-octachlorohex-1-ene
PubChem CID154425891
Molecular FormulaC6H4Cl8
Molecular Weight359.72 g/mol
Exact Mass355.78
IUPAC Name1,1,3,4,4,5,6,6-octachlorohex-1-ene
SMILESClC(Cl)=CC(Cl)C(Cl)(Cl)C(Cl)C(Cl)Cl
InChIInChI=1S/C6H4Cl8/c7-2(1-3(8)9)6(13,14)4(10)5(11)12/h1-2,4-5H
InChIKeyMJUNFHXFCPXPNW-UHFFFAOYSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.72
LogP ≤ 55.50
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 10903722
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CID 71361640
1,1,4-trichloro-3-(2-chloroethyl)-4-methylpent-1-ene
CID 57189473
1,1,2,2,3,4,5,5,6,6-decachlorohexane
CID 119097624
1,1,1,2,3-pentachloropropane;1,1,3-trichloroprop-1-ene
CID 121282276
1,1,2,2-tetrachloroethanol
CID 18356623
1,1,2,2-tetrachloroethanethiol
CID 57290267
1,1,2-trichloroethane-1,2-dithiol
CID 149434978
1,1,3,3,4,4,4-heptachlorobut-1-ene
CID 13402819
(E)-1,3,3-trichloro-1-fluoroprop-1-ene
CID 87135979
1,1,1,2-tetrachloroethane;1,1,2,2-tetrachloroethane
CID 23424235
1,1,2-trichloroprop-2-en-1-ol
CID 21122566

Frequently Asked Questions

What is the IUPAC name of 1,1,3,4,4,5,6,6-octachlorohex-1-ene?
The IUPAC name of 1,1,3,4,4,5,6,6-octachlorohex-1-ene (CID 154425891) is 1,1,3,4,4,5,6,6-octachlorohex-1-ene.
What is the SMILES notation for 1,1,3,4,4,5,6,6-octachlorohex-1-ene?
The canonical SMILES for 1,1,3,4,4,5,6,6-octachlorohex-1-ene is ClC(Cl)=CC(Cl)C(Cl)(Cl)C(Cl)C(Cl)Cl.
What is the InChIKey of 1,1,3,4,4,5,6,6-octachlorohex-1-ene?
The InChIKey is MJUNFHXFCPXPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl8/c7-2(1-3(8)9)6(13,14)4(10)5(11)12/h1-2,4-5H.
What are the key properties of 1,1,3,4,4,5,6,6-octachlorohex-1-ene?
1,1,3,4,4,5,6,6-octachlorohex-1-ene has a molecular weight of 359.72 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,4,4,5,6,6-octachlorohex-1-ene is sourced from PubChem (CID 154425891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).