2,2,5-trichloro-4-oxopentanal

C5H5Cl3O2 — CID 54189108

IUPAC2,2,5-trichloro-4-oxopentanal
SMILESO=CC(Cl)(Cl)CC(=O)CCl
InChIInChI=1S/C5H5Cl3O2/c6-2-4(10)1-5(7,8)3-9/h3H,1-2H2
InChIKeyCKHIYGXSXWZOJH-UHFFFAOYSA-N
MW203.45 g/mol
LogP1.56
Rot. Bonds4

About 2,2,5-trichloro-4-oxopentanal

2,2,5-trichloro-4-oxopentanal (PubChem CID 54189108) has the molecular formula C5H5Cl3O2 and a molecular weight of 203.45 g/mol. Its IUPAC name is 2,2,5-trichloro-4-oxopentanal.

Molecular Properties

Compound Name2,2,5-trichloro-4-oxopentanal
PubChem CID54189108
Molecular FormulaC5H5Cl3O2
Molecular Weight203.45 g/mol
Exact Mass201.94
IUPAC Name2,2,5-trichloro-4-oxopentanal
SMILESO=CC(Cl)(Cl)CC(=O)CCl
InChIInChI=1S/C5H5Cl3O2/c6-2-4(10)1-5(7,8)3-9/h3H,1-2H2
InChIKeyCKHIYGXSXWZOJH-UHFFFAOYSA-N
XLogP1.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.45
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,2,5-trichloro-4-oxopentanal?
The IUPAC name of 2,2,5-trichloro-4-oxopentanal (CID 54189108) is 2,2,5-trichloro-4-oxopentanal.
What is the SMILES notation for 2,2,5-trichloro-4-oxopentanal?
The canonical SMILES for 2,2,5-trichloro-4-oxopentanal is O=CC(Cl)(Cl)CC(=O)CCl.
What is the InChIKey of 2,2,5-trichloro-4-oxopentanal?
The InChIKey is CKHIYGXSXWZOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5Cl3O2/c6-2-4(10)1-5(7,8)3-9/h3H,1-2H2.
What are the key properties of 2,2,5-trichloro-4-oxopentanal?
2,2,5-trichloro-4-oxopentanal has a molecular weight of 203.45 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trichloro-4-oxopentanal is sourced from PubChem (CID 54189108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).