3-oxopentanedioyl dichloride

C5H4Cl2O3 — CID 134894189

IUPAC3-oxopentanedioyl dichloride
SMILESO=C(Cl)CC(=O)CC(=O)Cl
InChIInChI=1S/C5H4Cl2O3/c6-4(9)1-3(8)2-5(7)10/h1-2H2
InChIKeyDVJXYSPXBNSVSJ-UHFFFAOYSA-N
MW182.99 g/mol
LogP0.87
Rot. Bonds4

About 3-oxopentanedioyl dichloride

3-oxopentanedioyl dichloride (PubChem CID 134894189) has the molecular formula C5H4Cl2O3 and a molecular weight of 182.99 g/mol. Its IUPAC name is 3-oxopentanedioyl dichloride.

Molecular Properties

Compound Name3-oxopentanedioyl dichloride
PubChem CID134894189
Molecular FormulaC5H4Cl2O3
Molecular Weight182.99 g/mol
Exact Mass181.95
IUPAC Name3-oxopentanedioyl dichloride
SMILESO=C(Cl)CC(=O)CC(=O)Cl
InChIInChI=1S/C5H4Cl2O3/c6-4(9)1-3(8)2-5(7)10/h1-2H2
InChIKeyDVJXYSPXBNSVSJ-UHFFFAOYSA-N
XLogP0.87
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.99
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_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 3-oxopentanedioyl dichloride?
The IUPAC name of 3-oxopentanedioyl dichloride (CID 134894189) is 3-oxopentanedioyl dichloride.
What is the SMILES notation for 3-oxopentanedioyl dichloride?
The canonical SMILES for 3-oxopentanedioyl dichloride is O=C(Cl)CC(=O)CC(=O)Cl.
What is the InChIKey of 3-oxopentanedioyl dichloride?
The InChIKey is DVJXYSPXBNSVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Cl2O3/c6-4(9)1-3(8)2-5(7)10/h1-2H2.
What are the key properties of 3-oxopentanedioyl dichloride?
3-oxopentanedioyl dichloride has a molecular weight of 182.99 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxopentanedioyl dichloride is sourced from PubChem (CID 134894189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).