4,4,4-trichloro-2-methyl-3-oxobutanal

C5H5Cl3O2 — CID 119096855

IUPAC4,4,4-trichloro-2-methyl-3-oxobutanal
SMILESCC(C=O)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H5Cl3O2/c1-3(2-9)4(10)5(6,7)8/h2-3H,1H3
InChIKeyNKZULVVSAPWKKA-UHFFFAOYSA-N
MW203.45 g/mol
LogP1.76
Rot. Bonds2

About 4,4,4-trichloro-2-methyl-3-oxobutanal

4,4,4-trichloro-2-methyl-3-oxobutanal (PubChem CID 119096855) has the molecular formula C5H5Cl3O2 and a molecular weight of 203.45 g/mol. Its IUPAC name is 4,4,4-trichloro-2-methyl-3-oxobutanal.

Molecular Properties

Compound Name4,4,4-trichloro-2-methyl-3-oxobutanal
PubChem CID119096855
Molecular FormulaC5H5Cl3O2
Molecular Weight203.45 g/mol
Exact Mass201.94
IUPAC Name4,4,4-trichloro-2-methyl-3-oxobutanal
SMILESCC(C=O)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H5Cl3O2/c1-3(2-9)4(10)5(6,7)8/h2-3H,1H3
InChIKeyNKZULVVSAPWKKA-UHFFFAOYSA-N
XLogP1.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.45
LogP ≤ 51.76
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'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trichloro-2-methyl-3-oxobutanal?
The IUPAC name of 4,4,4-trichloro-2-methyl-3-oxobutanal (CID 119096855) is 4,4,4-trichloro-2-methyl-3-oxobutanal.
What is the SMILES notation for 4,4,4-trichloro-2-methyl-3-oxobutanal?
The canonical SMILES for 4,4,4-trichloro-2-methyl-3-oxobutanal is CC(C=O)C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 4,4,4-trichloro-2-methyl-3-oxobutanal?
The InChIKey is NKZULVVSAPWKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5Cl3O2/c1-3(2-9)4(10)5(6,7)8/h2-3H,1H3.
What are the key properties of 4,4,4-trichloro-2-methyl-3-oxobutanal?
4,4,4-trichloro-2-methyl-3-oxobutanal has a molecular weight of 203.45 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trichloro-2-methyl-3-oxobutanal is sourced from PubChem (CID 119096855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).