4,4-dichloro-2-hydroxy-3-oxobutanoyl chloride

C4H3Cl3O3 — CID 21288097

IUPAC4,4-dichloro-2-hydroxy-3-oxobutanoyl chloride
SMILESO=C(Cl)C(O)C(=O)C(Cl)Cl
InChIInChI=1S/C4H3Cl3O3/c5-3(6)1(8)2(9)4(7)10/h2-3,9H
InChIKeyIHSYUNQAUIYSNX-UHFFFAOYSA-N
MW205.42 g/mol
LogP0.49
Rot. Bonds3

About 4,4-dichloro-2-hydroxy-3-oxobutanoyl chloride

4,4-dichloro-2-hydroxy-3-oxobutanoyl chloride (PubChem CID 21288097) has the molecular formula C4H3Cl3O3 and a molecular weight of 205.42 g/mol. Its IUPAC name is 4,4-dichloro-2-hydroxy-3-oxobutanoyl chloride.

Molecular Properties

Compound Name4,4-dichloro-2-hydroxy-3-oxobutanoyl chloride
PubChem CID21288097
Molecular FormulaC4H3Cl3O3
Molecular Weight205.42 g/mol
Exact Mass203.91
IUPAC Name4,4-dichloro-2-hydroxy-3-oxobutanoyl chloride
SMILESO=C(Cl)C(O)C(=O)C(Cl)Cl
InChIInChI=1S/C4H3Cl3O3/c5-3(6)1(8)2(9)4(7)10/h2-3,9H
InChIKeyIHSYUNQAUIYSNX-UHFFFAOYSA-N
XLogP0.49
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.42
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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-dichloro-2-hydroxy-3-oxobutanoyl chloride?
The IUPAC name of 4,4-dichloro-2-hydroxy-3-oxobutanoyl chloride (CID 21288097) is 4,4-dichloro-2-hydroxy-3-oxobutanoyl chloride.
What is the SMILES notation for 4,4-dichloro-2-hydroxy-3-oxobutanoyl chloride?
The canonical SMILES for 4,4-dichloro-2-hydroxy-3-oxobutanoyl chloride is O=C(Cl)C(O)C(=O)C(Cl)Cl.
What is the InChIKey of 4,4-dichloro-2-hydroxy-3-oxobutanoyl chloride?
The InChIKey is IHSYUNQAUIYSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3Cl3O3/c5-3(6)1(8)2(9)4(7)10/h2-3,9H.
What are the key properties of 4,4-dichloro-2-hydroxy-3-oxobutanoyl chloride?
4,4-dichloro-2-hydroxy-3-oxobutanoyl chloride has a molecular weight of 205.42 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dichloro-2-hydroxy-3-oxobutanoyl chloride is sourced from PubChem (CID 21288097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).