2,2,2-trichloroethyl [2-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl] carbonate

C19H33Cl3O4Si — CID 139252808

IUPAC2,2,2-trichloroethyl [2-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl] carbonate
SMILESCC(C)[Si](OCC1=CCCCC1OC(=O)OCC(Cl)(Cl)Cl)(C(C)C)C(C)C
InChIInChI=1S/C19H33Cl3O4Si/c1-13(2)27(14(3)4,15(5)6)25-11-16-9-7-8-10-17(16)26-18(23)24-12-19(20,21)22/h9,13-15,17H,7-8,10-12H2,1-6H3
InChIKeyXSYKYNZHGGQFBJ-UHFFFAOYSA-N
MW459.91 g/mol
LogP7.18
Rot. Bonds8

About 2,2,2-trichloroethyl [2-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl] carbonate

2,2,2-trichloroethyl [2-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl] carbonate (PubChem CID 139252808) has the molecular formula C19H33Cl3O4Si and a molecular weight of 459.91 g/mol. Its IUPAC name is 2,2,2-trichloroethyl [2-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl] carbonate.

Molecular Properties

Compound Name2,2,2-trichloroethyl [2-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl] carbonate
PubChem CID139252808
Molecular FormulaC19H33Cl3O4Si
Molecular Weight459.91 g/mol
Exact Mass458.12
IUPAC Name2,2,2-trichloroethyl [2-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl] carbonate
SMILESCC(C)[Si](OCC1=CCCCC1OC(=O)OCC(Cl)(Cl)Cl)(C(C)C)C(C)C
InChIInChI=1S/C19H33Cl3O4Si/c1-13(2)27(14(3)4,15(5)6)25-11-16-9-7-8-10-17(16)26-18(23)24-12-19(20,21)22/h9,13-15,17H,7-8,10-12H2,1-6H3
InChIKeyXSYKYNZHGGQFBJ-UHFFFAOYSA-N
XLogP7.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.91
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl [2-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl] carbonate?
The IUPAC name of 2,2,2-trichloroethyl [2-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl] carbonate (CID 139252808) is 2,2,2-trichloroethyl [2-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl] carbonate.
What is the SMILES notation for 2,2,2-trichloroethyl [2-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl] carbonate?
The canonical SMILES for 2,2,2-trichloroethyl [2-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl] carbonate is CC(C)[Si](OCC1=CCCCC1OC(=O)OCC(Cl)(Cl)Cl)(C(C)C)C(C)C.
What is the InChIKey of 2,2,2-trichloroethyl [2-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl] carbonate?
The InChIKey is XSYKYNZHGGQFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33Cl3O4Si/c1-13(2)27(14(3)4,15(5)6)25-11-16-9-7-8-10-17(16)26-18(23)24-12-19(20,21)22/h9,13-15,17H,7-8,10-12H2,1-6H3.
What are the key properties of 2,2,2-trichloroethyl [2-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl] carbonate?
2,2,2-trichloroethyl [2-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl] carbonate has a molecular weight of 459.91 g/mol, XLogP of 7.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl [2-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-yl] carbonate is sourced from PubChem (CID 139252808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).