4-chloro-4-hydroxy-3-oxobutanoyl chloride

C4H4Cl2O3 — CID 56615490

IUPAC4-chloro-4-hydroxy-3-oxobutanoyl chloride
SMILESO=C(Cl)CC(=O)C(O)Cl
InChIInChI=1S/C4H4Cl2O3/c5-3(8)1-2(7)4(6)9/h4,9H,1H2
InChIKeyBPTNREVCTJKQDB-UHFFFAOYSA-N
MW170.98 g/mol
LogP0.27
Rot. Bonds3

About 4-chloro-4-hydroxy-3-oxobutanoyl chloride

4-chloro-4-hydroxy-3-oxobutanoyl chloride (PubChem CID 56615490) has the molecular formula C4H4Cl2O3 and a molecular weight of 170.98 g/mol. Its IUPAC name is 4-chloro-4-hydroxy-3-oxobutanoyl chloride.

Molecular Properties

Compound Name4-chloro-4-hydroxy-3-oxobutanoyl chloride
PubChem CID56615490
Molecular FormulaC4H4Cl2O3
Molecular Weight170.98 g/mol
Exact Mass169.95
IUPAC Name4-chloro-4-hydroxy-3-oxobutanoyl chloride
SMILESO=C(Cl)CC(=O)C(O)Cl
InChIInChI=1S/C4H4Cl2O3/c5-3(8)1-2(7)4(6)9/h4,9H,1H2
InChIKeyBPTNREVCTJKQDB-UHFFFAOYSA-N
XLogP0.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.98
LogP ≤ 50.27
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-chloro-4-hydroxy-3-oxobutanoyl chloride?
The IUPAC name of 4-chloro-4-hydroxy-3-oxobutanoyl chloride (CID 56615490) is 4-chloro-4-hydroxy-3-oxobutanoyl chloride.
What is the SMILES notation for 4-chloro-4-hydroxy-3-oxobutanoyl chloride?
The canonical SMILES for 4-chloro-4-hydroxy-3-oxobutanoyl chloride is O=C(Cl)CC(=O)C(O)Cl.
What is the InChIKey of 4-chloro-4-hydroxy-3-oxobutanoyl chloride?
The InChIKey is BPTNREVCTJKQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Cl2O3/c5-3(8)1-2(7)4(6)9/h4,9H,1H2.
What are the key properties of 4-chloro-4-hydroxy-3-oxobutanoyl chloride?
4-chloro-4-hydroxy-3-oxobutanoyl chloride has a molecular weight of 170.98 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-hydroxy-3-oxobutanoyl chloride is sourced from PubChem (CID 56615490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).