(2-chloro-3-oxobutanoyl) 2-chloro-3-oxobutanoate

C8H8Cl2O5 — CID 142780958

IUPAC(2-chloro-3-oxobutanoyl) 2-chloro-3-oxobutanoate
SMILESCC(=O)C(Cl)C(=O)OC(=O)C(Cl)C(C)=O
InChIInChI=1S/C8H8Cl2O5/c1-3(11)5(9)7(13)15-8(14)6(10)4(2)12/h5-6H,1-2H3
InChIKeyAJIBULAWBSIIJC-UHFFFAOYSA-N
MW255.05 g/mol
LogP0.45
Rot. Bonds4

About (2-chloro-3-oxobutanoyl) 2-chloro-3-oxobutanoate

(2-chloro-3-oxobutanoyl) 2-chloro-3-oxobutanoate (PubChem CID 142780958) has the molecular formula C8H8Cl2O5 and a molecular weight of 255.05 g/mol. Its IUPAC name is (2-chloro-3-oxobutanoyl) 2-chloro-3-oxobutanoate.

Molecular Properties

Compound Name(2-chloro-3-oxobutanoyl) 2-chloro-3-oxobutanoate
PubChem CID142780958
Molecular FormulaC8H8Cl2O5
Molecular Weight255.05 g/mol
Exact Mass253.97
IUPAC Name(2-chloro-3-oxobutanoyl) 2-chloro-3-oxobutanoate
SMILESCC(=O)C(Cl)C(=O)OC(=O)C(Cl)C(C)=O
InChIInChI=1S/C8H8Cl2O5/c1-3(11)5(9)7(13)15-8(14)6(10)4(2)12/h5-6H,1-2H3
InChIKeyAJIBULAWBSIIJC-UHFFFAOYSA-N
XLogP0.45
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.05
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (2-chloro-3-oxobutanoyl) 2-chloro-3-oxobutanoate?
The IUPAC name of (2-chloro-3-oxobutanoyl) 2-chloro-3-oxobutanoate (CID 142780958) is (2-chloro-3-oxobutanoyl) 2-chloro-3-oxobutanoate.
What is the SMILES notation for (2-chloro-3-oxobutanoyl) 2-chloro-3-oxobutanoate?
The canonical SMILES for (2-chloro-3-oxobutanoyl) 2-chloro-3-oxobutanoate is CC(=O)C(Cl)C(=O)OC(=O)C(Cl)C(C)=O.
What is the InChIKey of (2-chloro-3-oxobutanoyl) 2-chloro-3-oxobutanoate?
The InChIKey is AJIBULAWBSIIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2O5/c1-3(11)5(9)7(13)15-8(14)6(10)4(2)12/h5-6H,1-2H3.
What are the key properties of (2-chloro-3-oxobutanoyl) 2-chloro-3-oxobutanoate?
(2-chloro-3-oxobutanoyl) 2-chloro-3-oxobutanoate has a molecular weight of 255.05 g/mol, XLogP of 0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-oxobutanoyl) 2-chloro-3-oxobutanoate is sourced from PubChem (CID 142780958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).