2,2,2-trichloroethyl but-3-enoate

C6H7Cl3O2 — CID 14642565

IUPAC2,2,2-trichloroethyl but-3-enoate
SMILESC=CCC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C6H7Cl3O2/c1-2-3-5(10)11-4-6(7,8)9/h2H,1,3-4H2
InChIKeyDOJMWBMCPBVZKN-UHFFFAOYSA-N
MW217.48 g/mol
LogP2.48
Rot. Bonds3

About 2,2,2-trichloroethyl but-3-enoate

2,2,2-trichloroethyl but-3-enoate (PubChem CID 14642565) has the molecular formula C6H7Cl3O2 and a molecular weight of 217.48 g/mol. Its IUPAC name is 2,2,2-trichloroethyl but-3-enoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl but-3-enoate
PubChem CID14642565
Molecular FormulaC6H7Cl3O2
Molecular Weight217.48 g/mol
Exact Mass215.95
IUPAC Name2,2,2-trichloroethyl but-3-enoate
SMILESC=CCC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C6H7Cl3O2/c1-2-3-5(10)11-4-6(7,8)9/h2H,1,3-4H2
InChIKeyDOJMWBMCPBVZKN-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.48
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl but-3-enoate?
The IUPAC name of 2,2,2-trichloroethyl but-3-enoate (CID 14642565) is 2,2,2-trichloroethyl but-3-enoate.
What is the SMILES notation for 2,2,2-trichloroethyl but-3-enoate?
The canonical SMILES for 2,2,2-trichloroethyl but-3-enoate is C=CCC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl but-3-enoate?
The InChIKey is DOJMWBMCPBVZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl3O2/c1-2-3-5(10)11-4-6(7,8)9/h2H,1,3-4H2.
What are the key properties of 2,2,2-trichloroethyl but-3-enoate?
2,2,2-trichloroethyl but-3-enoate has a molecular weight of 217.48 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl but-3-enoate is sourced from PubChem (CID 14642565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).