1-(2,2,2-trichloroethoxymethyl)-1-[1-(2,2,2-trichloroethoxymethyl)cyclohexyl]oxycyclohexane

C18H28Cl6O3 — CID 22447599

IUPAC1-(2,2,2-trichloroethoxymethyl)-1-[1-(2,2,2-trichloroethoxymethyl)cyclohexyl]oxycyclohexane
SMILESClC(Cl)(Cl)COCC1(OC2(COCC(Cl)(Cl)Cl)CCCCC2)CCCCC1
InChIInChI=1S/C18H28Cl6O3/c19-17(20,21)13-25-11-15(7-3-1-4-8-15)27-16(9-5-2-6-10-16)12-26-14-18(22,23)24/h1-14H2
InChIKeyWOSDFJDYFIUPIF-UHFFFAOYSA-N
MW505.14 g/mol
LogP7.18
Rot. Bonds8

About 1-(2,2,2-trichloroethoxymethyl)-1-[1-(2,2,2-trichloroethoxymethyl)cyclohexyl]oxycyclohexane

1-(2,2,2-trichloroethoxymethyl)-1-[1-(2,2,2-trichloroethoxymethyl)cyclohexyl]oxycyclohexane (PubChem CID 22447599) has the molecular formula C18H28Cl6O3 and a molecular weight of 505.14 g/mol. Its IUPAC name is 1-(2,2,2-trichloroethoxymethyl)-1-[1-(2,2,2-trichloroethoxymethyl)cyclohexyl]oxycyclohexane.

Molecular Properties

Compound Name1-(2,2,2-trichloroethoxymethyl)-1-[1-(2,2,2-trichloroethoxymethyl)cyclohexyl]oxycyclohexane
PubChem CID22447599
Molecular FormulaC18H28Cl6O3
Molecular Weight505.14 g/mol
Exact Mass502.02
IUPAC Name1-(2,2,2-trichloroethoxymethyl)-1-[1-(2,2,2-trichloroethoxymethyl)cyclohexyl]oxycyclohexane
SMILESClC(Cl)(Cl)COCC1(OC2(COCC(Cl)(Cl)Cl)CCCCC2)CCCCC1
InChIInChI=1S/C18H28Cl6O3/c19-17(20,21)13-25-11-15(7-3-1-4-8-15)27-16(9-5-2-6-10-16)12-26-14-18(22,23)24/h1-14H2
InChIKeyWOSDFJDYFIUPIF-UHFFFAOYSA-N
XLogP7.18
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.14
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2,2,2-trichloroethoxymethyl)-1-[1-(2,2,2-trichloroethoxymethyl)cyclohexyl]oxycyclohexane?
The IUPAC name of 1-(2,2,2-trichloroethoxymethyl)-1-[1-(2,2,2-trichloroethoxymethyl)cyclohexyl]oxycyclohexane (CID 22447599) is 1-(2,2,2-trichloroethoxymethyl)-1-[1-(2,2,2-trichloroethoxymethyl)cyclohexyl]oxycyclohexane.
What is the SMILES notation for 1-(2,2,2-trichloroethoxymethyl)-1-[1-(2,2,2-trichloroethoxymethyl)cyclohexyl]oxycyclohexane?
The canonical SMILES for 1-(2,2,2-trichloroethoxymethyl)-1-[1-(2,2,2-trichloroethoxymethyl)cyclohexyl]oxycyclohexane is ClC(Cl)(Cl)COCC1(OC2(COCC(Cl)(Cl)Cl)CCCCC2)CCCCC1.
What is the InChIKey of 1-(2,2,2-trichloroethoxymethyl)-1-[1-(2,2,2-trichloroethoxymethyl)cyclohexyl]oxycyclohexane?
The InChIKey is WOSDFJDYFIUPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28Cl6O3/c19-17(20,21)13-25-11-15(7-3-1-4-8-15)27-16(9-5-2-6-10-16)12-26-14-18(22,23)24/h1-14H2.
What are the key properties of 1-(2,2,2-trichloroethoxymethyl)-1-[1-(2,2,2-trichloroethoxymethyl)cyclohexyl]oxycyclohexane?
1-(2,2,2-trichloroethoxymethyl)-1-[1-(2,2,2-trichloroethoxymethyl)cyclohexyl]oxycyclohexane has a molecular weight of 505.14 g/mol, XLogP of 7.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trichloroethoxymethyl)-1-[1-(2,2,2-trichloroethoxymethyl)cyclohexyl]oxycyclohexane is sourced from PubChem (CID 22447599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).