ethyl 2,2,6-trichlorohex-4-enoate

C8H11Cl3O2 — CID 86181322

IUPACethyl 2,2,6-trichlorohex-4-enoate
SMILESCCOC(=O)C(Cl)(Cl)CC=CCCl
InChIInChI=1S/C8H11Cl3O2/c1-2-13-7(12)8(10,11)5-3-4-6-9/h3-4H,2,5-6H2,1H3
InChIKeyUGOASGPUVGSLGZ-UHFFFAOYSA-N
MW245.53 g/mol
LogP2.91
Rot. Bonds5

About ethyl 2,2,6-trichlorohex-4-enoate

ethyl 2,2,6-trichlorohex-4-enoate (PubChem CID 86181322) has the molecular formula C8H11Cl3O2 and a molecular weight of 245.53 g/mol. Its IUPAC name is ethyl 2,2,6-trichlorohex-4-enoate.

Molecular Properties

Compound Nameethyl 2,2,6-trichlorohex-4-enoate
PubChem CID86181322
Molecular FormulaC8H11Cl3O2
Molecular Weight245.53 g/mol
Exact Mass243.98
IUPAC Nameethyl 2,2,6-trichlorohex-4-enoate
SMILESCCOC(=O)C(Cl)(Cl)CC=CCCl
InChIInChI=1S/C8H11Cl3O2/c1-2-13-7(12)8(10,11)5-3-4-6-9/h3-4H,2,5-6H2,1H3
InChIKeyUGOASGPUVGSLGZ-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.53
LogP ≤ 52.91
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 ethyl 2,2,6-trichlorohex-4-enoate?
The IUPAC name of ethyl 2,2,6-trichlorohex-4-enoate (CID 86181322) is ethyl 2,2,6-trichlorohex-4-enoate.
What is the SMILES notation for ethyl 2,2,6-trichlorohex-4-enoate?
The canonical SMILES for ethyl 2,2,6-trichlorohex-4-enoate is CCOC(=O)C(Cl)(Cl)CC=CCCl.
What is the InChIKey of ethyl 2,2,6-trichlorohex-4-enoate?
The InChIKey is UGOASGPUVGSLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl3O2/c1-2-13-7(12)8(10,11)5-3-4-6-9/h3-4H,2,5-6H2,1H3.
What are the key properties of ethyl 2,2,6-trichlorohex-4-enoate?
ethyl 2,2,6-trichlorohex-4-enoate has a molecular weight of 245.53 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,6-trichlorohex-4-enoate is sourced from PubChem (CID 86181322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).