1,1-dichlorohex-2-yne

C6H8Cl2 — CID 15164826

IUPAC1,1-dichlorohex-2-yne
SMILESCCCC#CC(Cl)Cl
InChIInChI=1S/C6H8Cl2/c1-2-3-4-5-6(7)8/h6H,2-3H2,1H3
InChIKeyIXSXNGZUUNDSSB-UHFFFAOYSA-N
MW151.04 g/mol
LogP2.59
Rot. Bonds1

About 1,1-dichlorohex-2-yne

1,1-dichlorohex-2-yne (PubChem CID 15164826) has the molecular formula C6H8Cl2 and a molecular weight of 151.04 g/mol. Its IUPAC name is 1,1-dichlorohex-2-yne.

Molecular Properties

Compound Name1,1-dichlorohex-2-yne
PubChem CID15164826
Molecular FormulaC6H8Cl2
Molecular Weight151.04 g/mol
Exact Mass150.00
IUPAC Name1,1-dichlorohex-2-yne
SMILESCCCC#CC(Cl)Cl
InChIInChI=1S/C6H8Cl2/c1-2-3-4-5-6(7)8/h6H,2-3H2,1H3
InChIKeyIXSXNGZUUNDSSB-UHFFFAOYSA-N
XLogP2.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.04
LogP ≤ 52.59
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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Related Compounds

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6-but-2-ynylundeca-3,7-diyne
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Frequently Asked Questions

What is the IUPAC name of 1,1-dichlorohex-2-yne?
The IUPAC name of 1,1-dichlorohex-2-yne (CID 15164826) is 1,1-dichlorohex-2-yne.
What is the SMILES notation for 1,1-dichlorohex-2-yne?
The canonical SMILES for 1,1-dichlorohex-2-yne is CCCC#CC(Cl)Cl.
What is the InChIKey of 1,1-dichlorohex-2-yne?
The InChIKey is IXSXNGZUUNDSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl2/c1-2-3-4-5-6(7)8/h6H,2-3H2,1H3.
What are the key properties of 1,1-dichlorohex-2-yne?
1,1-dichlorohex-2-yne has a molecular weight of 151.04 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichlorohex-2-yne is sourced from PubChem (CID 15164826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).