ethyl (E)-4,4,4-trichlorobut-2-enoate

C6H7Cl3O2 — CID 5372810

IUPACethyl (E)-4,4,4-trichlorobut-2-enoate
SMILESCCOC(=O)/C=C/C(Cl)(Cl)Cl
InChIInChI=1S/C6H7Cl3O2/c1-2-11-5(10)3-4-6(7,8)9/h3-4H,2H2,1H3/b4-3+
InChIKeyIZIBACDHNNVHQA-ONEGZZNKSA-N
MW217.48 g/mol
LogP2.48
Rot. Bonds2

About ethyl (E)-4,4,4-trichlorobut-2-enoate

ethyl (E)-4,4,4-trichlorobut-2-enoate (PubChem CID 5372810) has the molecular formula C6H7Cl3O2 and a molecular weight of 217.48 g/mol. Its IUPAC name is ethyl (E)-4,4,4-trichlorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4,4,4-trichlorobut-2-enoate
PubChem CID5372810
Molecular FormulaC6H7Cl3O2
Molecular Weight217.48 g/mol
Exact Mass215.95
IUPAC Nameethyl (E)-4,4,4-trichlorobut-2-enoate
SMILESCCOC(=O)/C=C/C(Cl)(Cl)Cl
InChIInChI=1S/C6H7Cl3O2/c1-2-11-5(10)3-4-6(7,8)9/h3-4H,2H2,1H3/b4-3+
InChIKeyIZIBACDHNNVHQA-ONEGZZNKSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4,4,4-trichlorobut-2-enoate?
The IUPAC name of ethyl (E)-4,4,4-trichlorobut-2-enoate (CID 5372810) is ethyl (E)-4,4,4-trichlorobut-2-enoate.
What is the SMILES notation for ethyl (E)-4,4,4-trichlorobut-2-enoate?
The canonical SMILES for ethyl (E)-4,4,4-trichlorobut-2-enoate is CCOC(=O)/C=C/C(Cl)(Cl)Cl.
What is the InChIKey of ethyl (E)-4,4,4-trichlorobut-2-enoate?
The InChIKey is IZIBACDHNNVHQA-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H7Cl3O2/c1-2-11-5(10)3-4-6(7,8)9/h3-4H,2H2,1H3/b4-3+.
What are the key properties of ethyl (E)-4,4,4-trichlorobut-2-enoate?
ethyl (E)-4,4,4-trichlorobut-2-enoate has a molecular weight of 217.48 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4,4,4-trichlorobut-2-enoate is sourced from PubChem (CID 5372810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).