[2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl] 2,2,2-trichloroethyl carbonate

C16H27Cl3O4Si — CID 139252806

IUPAC[2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl] 2,2,2-trichloroethyl carbonate
SMILESCC(C)(C)[Si](C)(C)OCC1=CCCCC1OC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C16H27Cl3O4Si/c1-15(2,3)24(4,5)22-10-12-8-6-7-9-13(12)23-14(20)21-11-16(17,18)19/h8,13H,6-7,9-11H2,1-5H3
InChIKeyDLENXHNOZMUVQH-UHFFFAOYSA-N
MW417.83 g/mol
LogP6.01
Rot. Bonds5

About [2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl] 2,2,2-trichloroethyl carbonate

[2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl] 2,2,2-trichloroethyl carbonate (PubChem CID 139252806) has the molecular formula C16H27Cl3O4Si and a molecular weight of 417.83 g/mol. Its IUPAC name is [2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl] 2,2,2-trichloroethyl carbonate.

Molecular Properties

Compound Name[2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl] 2,2,2-trichloroethyl carbonate
PubChem CID139252806
Molecular FormulaC16H27Cl3O4Si
Molecular Weight417.83 g/mol
Exact Mass416.07
IUPAC Name[2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl] 2,2,2-trichloroethyl carbonate
SMILESCC(C)(C)[Si](C)(C)OCC1=CCCCC1OC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C16H27Cl3O4Si/c1-15(2,3)24(4,5)22-10-12-8-6-7-9-13(12)23-14(20)21-11-16(17,18)19/h8,13H,6-7,9-11H2,1-5H3
InChIKeyDLENXHNOZMUVQH-UHFFFAOYSA-N
XLogP6.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.83
LogP ≤ 56.01
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-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl] 2,2,2-trichloroethyl carbonate?
The IUPAC name of [2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl] 2,2,2-trichloroethyl carbonate (CID 139252806) is [2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl] 2,2,2-trichloroethyl carbonate.
What is the SMILES notation for [2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl] 2,2,2-trichloroethyl carbonate?
The canonical SMILES for [2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl] 2,2,2-trichloroethyl carbonate is CC(C)(C)[Si](C)(C)OCC1=CCCCC1OC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of [2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl] 2,2,2-trichloroethyl carbonate?
The InChIKey is DLENXHNOZMUVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27Cl3O4Si/c1-15(2,3)24(4,5)22-10-12-8-6-7-9-13(12)23-14(20)21-11-16(17,18)19/h8,13H,6-7,9-11H2,1-5H3.
What are the key properties of [2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl] 2,2,2-trichloroethyl carbonate?
[2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl] 2,2,2-trichloroethyl carbonate has a molecular weight of 417.83 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl] 2,2,2-trichloroethyl carbonate is sourced from PubChem (CID 139252806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).