1,6-dichlorohex-3-yne

C6H8Cl2 — CID 15436158

IUPAC1,6-dichlorohex-3-yne
SMILESClCCC#CCCCl
InChIInChI=1S/C6H8Cl2/c7-5-3-1-2-4-6-8/h3-6H2
InChIKeyZWNONWSMYKUYCT-UHFFFAOYSA-N
MW151.04 g/mol
LogP2.25
Rot. Bonds2

About 1,6-dichlorohex-3-yne

1,6-dichlorohex-3-yne (PubChem CID 15436158) has the molecular formula C6H8Cl2 and a molecular weight of 151.04 g/mol. Its IUPAC name is 1,6-dichlorohex-3-yne.

Molecular Properties

Compound Name1,6-dichlorohex-3-yne
PubChem CID15436158
Molecular FormulaC6H8Cl2
Molecular Weight151.04 g/mol
Exact Mass150.00
IUPAC Name1,6-dichlorohex-3-yne
SMILESClCCC#CCCCl
InChIInChI=1S/C6H8Cl2/c7-5-3-1-2-4-6-8/h3-6H2
InChIKeyZWNONWSMYKUYCT-UHFFFAOYSA-N
XLogP2.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.04
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,6-dichlorohex-3-yne?
The IUPAC name of 1,6-dichlorohex-3-yne (CID 15436158) is 1,6-dichlorohex-3-yne.
What is the SMILES notation for 1,6-dichlorohex-3-yne?
The canonical SMILES for 1,6-dichlorohex-3-yne is ClCCC#CCCCl.
What is the InChIKey of 1,6-dichlorohex-3-yne?
The InChIKey is ZWNONWSMYKUYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl2/c7-5-3-1-2-4-6-8/h3-6H2.
What are the key properties of 1,6-dichlorohex-3-yne?
1,6-dichlorohex-3-yne has a molecular weight of 151.04 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dichlorohex-3-yne is sourced from PubChem (CID 15436158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).