2,2,3-trichloropentanal

C5H7Cl3O — CID 20543863

IUPAC2,2,3-trichloropentanal
SMILESCCC(Cl)C(Cl)(Cl)C=O
InChIInChI=1S/C5H7Cl3O/c1-2-4(6)5(7,8)3-9/h3-4H,2H2,1H3
InChIKeyMDDITUHOLNTGRH-UHFFFAOYSA-N
MW189.47 g/mol
LogP2.38
Rot. Bonds3

About 2,2,3-trichloropentanal

2,2,3-trichloropentanal (PubChem CID 20543863) has the molecular formula C5H7Cl3O and a molecular weight of 189.47 g/mol. Its IUPAC name is 2,2,3-trichloropentanal.

Molecular Properties

Compound Name2,2,3-trichloropentanal
PubChem CID20543863
Molecular FormulaC5H7Cl3O
Molecular Weight189.47 g/mol
Exact Mass187.96
IUPAC Name2,2,3-trichloropentanal
SMILESCCC(Cl)C(Cl)(Cl)C=O
InChIInChI=1S/C5H7Cl3O/c1-2-4(6)5(7,8)3-9/h3-4H,2H2,1H3
InChIKeyMDDITUHOLNTGRH-UHFFFAOYSA-N
XLogP2.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.47
LogP ≤ 52.38
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 2,2,3-trichloropentanal?
The IUPAC name of 2,2,3-trichloropentanal (CID 20543863) is 2,2,3-trichloropentanal.
What is the SMILES notation for 2,2,3-trichloropentanal?
The canonical SMILES for 2,2,3-trichloropentanal is CCC(Cl)C(Cl)(Cl)C=O.
What is the InChIKey of 2,2,3-trichloropentanal?
The InChIKey is MDDITUHOLNTGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl3O/c1-2-4(6)5(7,8)3-9/h3-4H,2H2,1H3.
What are the key properties of 2,2,3-trichloropentanal?
2,2,3-trichloropentanal has a molecular weight of 189.47 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trichloropentanal is sourced from PubChem (CID 20543863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).