1,1,1,2,2-pentachloro-2-ethoxyethane

C4H5Cl5O — CID 90965191

IUPAC1,1,1,2,2-pentachloro-2-ethoxyethane
SMILESCCOC(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl5O/c1-2-10-4(8,9)3(5,6)7/h2H2,1H3
InChIKeyJVEPJCHXWFHVLL-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.52
Rot. Bonds2

About 1,1,1,2,2-pentachloro-2-ethoxyethane

1,1,1,2,2-pentachloro-2-ethoxyethane (PubChem CID 90965191) has the molecular formula C4H5Cl5O and a molecular weight of 246.35 g/mol. Its IUPAC name is 1,1,1,2,2-pentachloro-2-ethoxyethane.

Molecular Properties

Compound Name1,1,1,2,2-pentachloro-2-ethoxyethane
PubChem CID90965191
Molecular FormulaC4H5Cl5O
Molecular Weight246.35 g/mol
Exact Mass243.88
IUPAC Name1,1,1,2,2-pentachloro-2-ethoxyethane
SMILESCCOC(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl5O/c1-2-10-4(8,9)3(5,6)7/h2H2,1H3
InChIKeyJVEPJCHXWFHVLL-UHFFFAOYSA-N
XLogP3.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2-pentachloro-2-ethoxyethane?
The IUPAC name of 1,1,1,2,2-pentachloro-2-ethoxyethane (CID 90965191) is 1,1,1,2,2-pentachloro-2-ethoxyethane.
What is the SMILES notation for 1,1,1,2,2-pentachloro-2-ethoxyethane?
The canonical SMILES for 1,1,1,2,2-pentachloro-2-ethoxyethane is CCOC(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1,2,2-pentachloro-2-ethoxyethane?
The InChIKey is JVEPJCHXWFHVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl5O/c1-2-10-4(8,9)3(5,6)7/h2H2,1H3.
What are the key properties of 1,1,1,2,2-pentachloro-2-ethoxyethane?
1,1,1,2,2-pentachloro-2-ethoxyethane has a molecular weight of 246.35 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2-pentachloro-2-ethoxyethane is sourced from PubChem (CID 90965191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).