2,6-dichlorohexanal

C6H10Cl2O — CID 22416682

IUPAC2,6-dichlorohexanal
SMILESO=CC(Cl)CCCCCl
InChIInChI=1S/C6H10Cl2O/c7-4-2-1-3-6(8)5-9/h5-6H,1-4H2
InChIKeyLLYAEKIWMMKVAA-UHFFFAOYSA-N
MW169.05 g/mol
LogP2.20
Rot. Bonds5

About 2,6-dichlorohexanal

2,6-dichlorohexanal (PubChem CID 22416682) has the molecular formula C6H10Cl2O and a molecular weight of 169.05 g/mol. Its IUPAC name is 2,6-dichlorohexanal.

Molecular Properties

Compound Name2,6-dichlorohexanal
PubChem CID22416682
Molecular FormulaC6H10Cl2O
Molecular Weight169.05 g/mol
Exact Mass168.01
IUPAC Name2,6-dichlorohexanal
SMILESO=CC(Cl)CCCCCl
InChIInChI=1S/C6H10Cl2O/c7-4-2-1-3-6(8)5-9/h5-6H,1-4H2
InChIKeyLLYAEKIWMMKVAA-UHFFFAOYSA-N
XLogP2.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.05
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichlorohexanal?
The IUPAC name of 2,6-dichlorohexanal (CID 22416682) is 2,6-dichlorohexanal.
What is the SMILES notation for 2,6-dichlorohexanal?
The canonical SMILES for 2,6-dichlorohexanal is O=CC(Cl)CCCCCl.
What is the InChIKey of 2,6-dichlorohexanal?
The InChIKey is LLYAEKIWMMKVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10Cl2O/c7-4-2-1-3-6(8)5-9/h5-6H,1-4H2.
What are the key properties of 2,6-dichlorohexanal?
2,6-dichlorohexanal has a molecular weight of 169.05 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichlorohexanal is sourced from PubChem (CID 22416682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).