2,2,4-trichlorobutanal

C4H5Cl3O — CID 2724845

IUPAC2,2,4-trichlorobutanal
SMILESO=CC(Cl)(Cl)CCCl
InChIInChI=1S/C4H5Cl3O/c5-2-1-4(6,7)3-8/h3H,1-2H2
InChIKeyYTUCKCBFLZHHAR-UHFFFAOYSA-N
MW175.44 g/mol
LogP1.99
Rot. Bonds3

About 2,2,4-trichlorobutanal

2,2,4-trichlorobutanal (PubChem CID 2724845) has the molecular formula C4H5Cl3O and a molecular weight of 175.44 g/mol. Its IUPAC name is 2,2,4-trichlorobutanal.

Molecular Properties

Compound Name2,2,4-trichlorobutanal
PubChem CID2724845
Molecular FormulaC4H5Cl3O
Molecular Weight175.44 g/mol
Exact Mass173.94
IUPAC Name2,2,4-trichlorobutanal
SMILESO=CC(Cl)(Cl)CCCl
InChIInChI=1S/C4H5Cl3O/c5-2-1-4(6,7)3-8/h3H,1-2H2
InChIKeyYTUCKCBFLZHHAR-UHFFFAOYSA-N
XLogP1.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.44
LogP ≤ 51.99
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'}

Analyze 2,2,4-trichlorobutanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trichlorobutanal?
The IUPAC name of 2,2,4-trichlorobutanal (CID 2724845) is 2,2,4-trichlorobutanal.
What is the SMILES notation for 2,2,4-trichlorobutanal?
The canonical SMILES for 2,2,4-trichlorobutanal is O=CC(Cl)(Cl)CCCl.
What is the InChIKey of 2,2,4-trichlorobutanal?
The InChIKey is YTUCKCBFLZHHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl3O/c5-2-1-4(6,7)3-8/h3H,1-2H2.
What are the key properties of 2,2,4-trichlorobutanal?
2,2,4-trichlorobutanal has a molecular weight of 175.44 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trichlorobutanal is sourced from PubChem (CID 2724845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).