1,3-dichloro-1-(1,3-dichlorohexoxy)hexane

C12H22Cl4O — CID 56996879

IUPAC1,3-dichloro-1-(1,3-dichlorohexoxy)hexane
SMILESCCCC(Cl)CC(Cl)OC(Cl)CC(Cl)CCC
InChIInChI=1S/C12H22Cl4O/c1-3-5-9(13)7-11(15)17-12(16)8-10(14)6-4-2/h9-12H,3-8H2,1-2H3
InChIKeyHYNIRZGBIYPMMO-UHFFFAOYSA-N
MW324.12 g/mol
LogP5.73
Rot. Bonds10

About 1,3-dichloro-1-(1,3-dichlorohexoxy)hexane

1,3-dichloro-1-(1,3-dichlorohexoxy)hexane (PubChem CID 56996879) has the molecular formula C12H22Cl4O and a molecular weight of 324.12 g/mol. Its IUPAC name is 1,3-dichloro-1-(1,3-dichlorohexoxy)hexane.

Molecular Properties

Compound Name1,3-dichloro-1-(1,3-dichlorohexoxy)hexane
PubChem CID56996879
Molecular FormulaC12H22Cl4O
Molecular Weight324.12 g/mol
Exact Mass322.04
IUPAC Name1,3-dichloro-1-(1,3-dichlorohexoxy)hexane
SMILESCCCC(Cl)CC(Cl)OC(Cl)CC(Cl)CCC
InChIInChI=1S/C12H22Cl4O/c1-3-5-9(13)7-11(15)17-12(16)8-10(14)6-4-2/h9-12H,3-8H2,1-2H3
InChIKeyHYNIRZGBIYPMMO-UHFFFAOYSA-N
XLogP5.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.12
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 63460920
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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-1-(1,3-dichlorohexoxy)hexane?
The IUPAC name of 1,3-dichloro-1-(1,3-dichlorohexoxy)hexane (CID 56996879) is 1,3-dichloro-1-(1,3-dichlorohexoxy)hexane.
What is the SMILES notation for 1,3-dichloro-1-(1,3-dichlorohexoxy)hexane?
The canonical SMILES for 1,3-dichloro-1-(1,3-dichlorohexoxy)hexane is CCCC(Cl)CC(Cl)OC(Cl)CC(Cl)CCC.
What is the InChIKey of 1,3-dichloro-1-(1,3-dichlorohexoxy)hexane?
The InChIKey is HYNIRZGBIYPMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22Cl4O/c1-3-5-9(13)7-11(15)17-12(16)8-10(14)6-4-2/h9-12H,3-8H2,1-2H3.
What are the key properties of 1,3-dichloro-1-(1,3-dichlorohexoxy)hexane?
1,3-dichloro-1-(1,3-dichlorohexoxy)hexane has a molecular weight of 324.12 g/mol, XLogP of 5.73, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-1-(1,3-dichlorohexoxy)hexane is sourced from PubChem (CID 56996879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).