1,1,1,2,3,4,4,5,5-nonachlorohex-2-ene

C6H3Cl9 — CID 57013230

IUPAC1,1,1,2,3,4,4,5,5-nonachlorohex-2-ene
SMILESCC(Cl)(Cl)C(Cl)(Cl)C(Cl)=C(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C6H3Cl9/c1-4(9,10)5(11,12)2(7)3(8)6(13,14)15/h1H3
InChIKeyGHRLAVKVLAKXQQ-UHFFFAOYSA-N
MW394.17 g/mol
LogP6.41
Rot. Bonds2

About 1,1,1,2,3,4,4,5,5-nonachlorohex-2-ene

1,1,1,2,3,4,4,5,5-nonachlorohex-2-ene (PubChem CID 57013230) has the molecular formula C6H3Cl9 and a molecular weight of 394.17 g/mol. Its IUPAC name is 1,1,1,2,3,4,4,5,5-nonachlorohex-2-ene.

Molecular Properties

Compound Name1,1,1,2,3,4,4,5,5-nonachlorohex-2-ene
PubChem CID57013230
Molecular FormulaC6H3Cl9
Molecular Weight394.17 g/mol
Exact Mass389.74
IUPAC Name1,1,1,2,3,4,4,5,5-nonachlorohex-2-ene
SMILESCC(Cl)(Cl)C(Cl)(Cl)C(Cl)=C(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C6H3Cl9/c1-4(9,10)5(11,12)2(7)3(8)6(13,14)15/h1H3
InChIKeyGHRLAVKVLAKXQQ-UHFFFAOYSA-N
XLogP6.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.17
LogP ≤ 56.41
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

2,3-dichloro-3-methylbut-1-ene
CID 12615568
chloromethane;chromium
CID 88680076
2-chloropropan-2-yl carbonochloridate
CID 54538343
(Z)-3,4,4,4-tetrachloro-2-ethylbut-2-enoate
CID 23372420
1,1,2-trichloropropane-1,2-diol
CID 87301844
azane;2,2,2-trichloroacetyl chloride
CID 174960688
CID 155675070
CID 155675070
2,2-dichloropropane;zinc
CID 162195997
chloromethane;thiocarbonyl dichloride
CID 175090712
1,1,3,3-tetrachloro-2-methylbut-1-ene
CID 137371270
CID 21119633
CID 21119633
bis(1,1,1-trichloro-2-methylpropan-2-ol);hydrate
CID 5284505

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,4,4,5,5-nonachlorohex-2-ene?
The IUPAC name of 1,1,1,2,3,4,4,5,5-nonachlorohex-2-ene (CID 57013230) is 1,1,1,2,3,4,4,5,5-nonachlorohex-2-ene.
What is the SMILES notation for 1,1,1,2,3,4,4,5,5-nonachlorohex-2-ene?
The canonical SMILES for 1,1,1,2,3,4,4,5,5-nonachlorohex-2-ene is CC(Cl)(Cl)C(Cl)(Cl)C(Cl)=C(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1,2,3,4,4,5,5-nonachlorohex-2-ene?
The InChIKey is GHRLAVKVLAKXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl9/c1-4(9,10)5(11,12)2(7)3(8)6(13,14)15/h1H3.
What are the key properties of 1,1,1,2,3,4,4,5,5-nonachlorohex-2-ene?
1,1,1,2,3,4,4,5,5-nonachlorohex-2-ene has a molecular weight of 394.17 g/mol, XLogP of 6.41, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,4,4,5,5-nonachlorohex-2-ene is sourced from PubChem (CID 57013230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).