2,2-dichloroacetic acid;ethenyl acetate

C6H8Cl2O4 — CID 159202527

IUPAC2,2-dichloroacetic acid;ethenyl acetate
SMILESC=COC(C)=O.O=C(O)C(Cl)Cl
InChIInChI=1S/C4H6O2.C2H2Cl2O2/c1-3-6-4(2)5;3-1(4)2(5)6/h3H,1H2,2H3;1H,(H,5,6)
InChIKeyKPLXEKQNGOMIPU-UHFFFAOYSA-N
MW215.03 g/mol
LogP1.57
Rot. Bonds2

About 2,2-dichloroacetic acid;ethenyl acetate

2,2-dichloroacetic acid;ethenyl acetate (PubChem CID 159202527) has the molecular formula C6H8Cl2O4 and a molecular weight of 215.03 g/mol. Its IUPAC name is 2,2-dichloroacetic acid;ethenyl acetate.

Molecular Properties

Compound Name2,2-dichloroacetic acid;ethenyl acetate
PubChem CID159202527
Molecular FormulaC6H8Cl2O4
Molecular Weight215.03 g/mol
Exact Mass213.98
IUPAC Name2,2-dichloroacetic acid;ethenyl acetate
SMILESC=COC(C)=O.O=C(O)C(Cl)Cl
InChIInChI=1S/C4H6O2.C2H2Cl2O2/c1-3-6-4(2)5;3-1(4)2(5)6/h3H,1H2,2H3;1H,(H,5,6)
InChIKeyKPLXEKQNGOMIPU-UHFFFAOYSA-N
XLogP1.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.03
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloroacetic acid;ethenyl acetate?
The IUPAC name of 2,2-dichloroacetic acid;ethenyl acetate (CID 159202527) is 2,2-dichloroacetic acid;ethenyl acetate.
What is the SMILES notation for 2,2-dichloroacetic acid;ethenyl acetate?
The canonical SMILES for 2,2-dichloroacetic acid;ethenyl acetate is C=COC(C)=O.O=C(O)C(Cl)Cl.
What is the InChIKey of 2,2-dichloroacetic acid;ethenyl acetate?
The InChIKey is KPLXEKQNGOMIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C2H2Cl2O2/c1-3-6-4(2)5;3-1(4)2(5)6/h3H,1H2,2H3;1H,(H,5,6).
What are the key properties of 2,2-dichloroacetic acid;ethenyl acetate?
2,2-dichloroacetic acid;ethenyl acetate has a molecular weight of 215.03 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroacetic acid;ethenyl acetate is sourced from PubChem (CID 159202527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).