2,2,2-trichloroethyl hex-5-enoate

C8H11Cl3O2 — CID 90189126

IUPAC2,2,2-trichloroethyl hex-5-enoate
SMILESC=CCCCC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl3O2/c1-2-3-4-5-7(12)13-6-8(9,10)11/h2H,1,3-6H2
InChIKeyOPLYAMINEDEOLS-UHFFFAOYSA-N
MW245.53 g/mol
LogP3.26
Rot. Bonds5

About 2,2,2-trichloroethyl hex-5-enoate

2,2,2-trichloroethyl hex-5-enoate (PubChem CID 90189126) has the molecular formula C8H11Cl3O2 and a molecular weight of 245.53 g/mol. Its IUPAC name is 2,2,2-trichloroethyl hex-5-enoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl hex-5-enoate
PubChem CID90189126
Molecular FormulaC8H11Cl3O2
Molecular Weight245.53 g/mol
Exact Mass243.98
IUPAC Name2,2,2-trichloroethyl hex-5-enoate
SMILESC=CCCCC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl3O2/c1-2-3-4-5-7(12)13-6-8(9,10)11/h2H,1,3-6H2
InChIKeyOPLYAMINEDEOLS-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloroethyl hex-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl hex-5-enoate?
The IUPAC name of 2,2,2-trichloroethyl hex-5-enoate (CID 90189126) is 2,2,2-trichloroethyl hex-5-enoate.
What is the SMILES notation for 2,2,2-trichloroethyl hex-5-enoate?
The canonical SMILES for 2,2,2-trichloroethyl hex-5-enoate is C=CCCCC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl hex-5-enoate?
The InChIKey is OPLYAMINEDEOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl3O2/c1-2-3-4-5-7(12)13-6-8(9,10)11/h2H,1,3-6H2.
What are the key properties of 2,2,2-trichloroethyl hex-5-enoate?
2,2,2-trichloroethyl hex-5-enoate has a molecular weight of 245.53 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl hex-5-enoate is sourced from PubChem (CID 90189126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).