4,4,4-trichloro-3-oxobutanal

C4H3Cl3O2 — CID 14359029

IUPAC4,4,4-trichloro-3-oxobutanal
SMILESO=CCC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C4H3Cl3O2/c5-4(6,7)3(9)1-2-8/h2H,1H2
InChIKeyLHWSQKSCGXEPHQ-UHFFFAOYSA-N
MW189.42 g/mol
LogP1.51
Rot. Bonds2

About 4,4,4-trichloro-3-oxobutanal

4,4,4-trichloro-3-oxobutanal (PubChem CID 14359029) has the molecular formula C4H3Cl3O2 and a molecular weight of 189.42 g/mol. Its IUPAC name is 4,4,4-trichloro-3-oxobutanal.

Molecular Properties

Compound Name4,4,4-trichloro-3-oxobutanal
PubChem CID14359029
Molecular FormulaC4H3Cl3O2
Molecular Weight189.42 g/mol
Exact Mass187.92
IUPAC Name4,4,4-trichloro-3-oxobutanal
SMILESO=CCC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C4H3Cl3O2/c5-4(6,7)3(9)1-2-8/h2H,1H2
InChIKeyLHWSQKSCGXEPHQ-UHFFFAOYSA-N
XLogP1.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.42
LogP ≤ 51.51
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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Related Compounds

3,4-dioxohexanedial
CID 123634764
chromium;3-oxobutanal
CID 174605228
1,1,1-trichloropentan-2-one
CID 87815684
3-oxopropanoyl cyanide
CID 57085154
3-oxopropanoic acid;hydrochloride
CID 172858364
4-hydroxy-4-methyl-3-oxotridecanal
CID 173417901
λ2-plumbane;3-oxobutanal
CID 173391243
4-chloro-3-oxopentanal
CID 87595781
3-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 175843961
azane;2,2,2-trichloroacetyl chloride
CID 174960688
(2E)-2-(hydroxymethylidene)-4-oxobutanoic acid
CID 102013932
formyl 2,2,2-trichloroacetate
CID 57087058

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trichloro-3-oxobutanal?
The IUPAC name of 4,4,4-trichloro-3-oxobutanal (CID 14359029) is 4,4,4-trichloro-3-oxobutanal.
What is the SMILES notation for 4,4,4-trichloro-3-oxobutanal?
The canonical SMILES for 4,4,4-trichloro-3-oxobutanal is O=CCC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 4,4,4-trichloro-3-oxobutanal?
The InChIKey is LHWSQKSCGXEPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3Cl3O2/c5-4(6,7)3(9)1-2-8/h2H,1H2.
What are the key properties of 4,4,4-trichloro-3-oxobutanal?
4,4,4-trichloro-3-oxobutanal has a molecular weight of 189.42 g/mol, XLogP of 1.51, 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-3-oxobutanal is sourced from PubChem (CID 14359029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).