2,4-dichlorobutanal

C4H6Cl2O — CID 18670627

IUPAC2,4-dichlorobutanal
SMILESO=CC(Cl)CCCl
InChIInChI=1S/C4H6Cl2O/c5-2-1-4(6)3-7/h3-4H,1-2H2
InChIKeyZHZWRTDQJMBLBL-UHFFFAOYSA-N
MW141.00 g/mol
LogP1.42
Rot. Bonds3

About 2,4-dichlorobutanal

2,4-dichlorobutanal (PubChem CID 18670627) has the molecular formula C4H6Cl2O and a molecular weight of 141.00 g/mol. Its IUPAC name is 2,4-dichlorobutanal.

Molecular Properties

Compound Name2,4-dichlorobutanal
PubChem CID18670627
Molecular FormulaC4H6Cl2O
Molecular Weight141.00 g/mol
Exact Mass139.98
IUPAC Name2,4-dichlorobutanal
SMILESO=CC(Cl)CCCl
InChIInChI=1S/C4H6Cl2O/c5-2-1-4(6)3-7/h3-4H,1-2H2
InChIKeyZHZWRTDQJMBLBL-UHFFFAOYSA-N
XLogP1.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.00
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichlorobutanal?
The IUPAC name of 2,4-dichlorobutanal (CID 18670627) is 2,4-dichlorobutanal.
What is the SMILES notation for 2,4-dichlorobutanal?
The canonical SMILES for 2,4-dichlorobutanal is O=CC(Cl)CCCl.
What is the InChIKey of 2,4-dichlorobutanal?
The InChIKey is ZHZWRTDQJMBLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6Cl2O/c5-2-1-4(6)3-7/h3-4H,1-2H2.
What are the key properties of 2,4-dichlorobutanal?
2,4-dichlorobutanal has a molecular weight of 141.00 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichlorobutanal is sourced from PubChem (CID 18670627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).