trichloro-[2-methyl-2-(2-methylpropyl)-4H-1,3-benzodioxin-6-yl]silane

C13H17Cl3O2Si — CID 164815972

IUPACtrichloro-[2-methyl-2-(2-methylpropyl)-4H-1,3-benzodioxin-6-yl]silane
SMILESCC(C)CC1(C)OCc2cc([Si](Cl)(Cl)Cl)ccc2O1
InChIInChI=1S/C13H17Cl3O2Si/c1-9(2)7-13(3)17-8-10-6-11(19(14,15)16)4-5-12(10)18-13/h4-6,9H,7-8H2,1-3H3
InChIKeyCKWJGCPAVHWRHZ-UHFFFAOYSA-N
MW339.72 g/mol
LogP4.22
Rot. Bonds3

About trichloro-[2-methyl-2-(2-methylpropyl)-4H-1,3-benzodioxin-6-yl]silane

trichloro-[2-methyl-2-(2-methylpropyl)-4H-1,3-benzodioxin-6-yl]silane (PubChem CID 164815972) has the molecular formula C13H17Cl3O2Si and a molecular weight of 339.72 g/mol. Its IUPAC name is trichloro-[2-methyl-2-(2-methylpropyl)-4H-1,3-benzodioxin-6-yl]silane.

Molecular Properties

Compound Nametrichloro-[2-methyl-2-(2-methylpropyl)-4H-1,3-benzodioxin-6-yl]silane
PubChem CID164815972
Molecular FormulaC13H17Cl3O2Si
Molecular Weight339.72 g/mol
Exact Mass338.01
IUPAC Nametrichloro-[2-methyl-2-(2-methylpropyl)-4H-1,3-benzodioxin-6-yl]silane
SMILESCC(C)CC1(C)OCc2cc([Si](Cl)(Cl)Cl)ccc2O1
InChIInChI=1S/C13H17Cl3O2Si/c1-9(2)7-13(3)17-8-10-6-11(19(14,15)16)4-5-12(10)18-13/h4-6,9H,7-8H2,1-3H3
InChIKeyCKWJGCPAVHWRHZ-UHFFFAOYSA-N
XLogP4.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.72
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dichloro-methyl-(2-methyl-2-pentyl-4H-1,3-benzodioxin-6-yl)silane
CID 164816153
dichloro-(2-ethyl-2-methyl-4H-1,3-benzodioxin-6-yl)silane
CID 164816242
triethoxy-(2-methyl-2-propan-2-yl-4H-1,3-benzodioxin-6-yl)silane
CID 164816392
dimethoxy-methyl-(2-methyl-2-propan-2-yl-4H-1,3-benzodioxin-6-yl)silane
CID 164816398
[acetyloxy-(2-butyl-2-methyl-4H-1,3-benzodioxin-6-yl)-methylsilyl] acetate
CID 164816304
diethoxy-(2-hexyl-2-methyl-4H-1,3-benzodioxin-6-yl)-methylsilane
CID 164816172
[diacetyloxy-(2-methyl-2-propan-2-yl-4H-1,3-benzodioxin-6-yl)silyl] acetate
CID 164815890
trichloro-[3-(2-methyl-2-pentyl-4H-1,3-benzodioxin-6-yl)propyl]silane
CID 164815662
3-(2,6-dimethyl-4H-1,3-benzodioxin-2-yl)propan-1-amine
CID 115062918
CID 164958869
CID 164958869
2-chloro-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 139270622
CID 165001242
CID 165001242

Frequently Asked Questions

What is the IUPAC name of trichloro-[2-methyl-2-(2-methylpropyl)-4H-1,3-benzodioxin-6-yl]silane?
The IUPAC name of trichloro-[2-methyl-2-(2-methylpropyl)-4H-1,3-benzodioxin-6-yl]silane (CID 164815972) is trichloro-[2-methyl-2-(2-methylpropyl)-4H-1,3-benzodioxin-6-yl]silane.
What is the SMILES notation for trichloro-[2-methyl-2-(2-methylpropyl)-4H-1,3-benzodioxin-6-yl]silane?
The canonical SMILES for trichloro-[2-methyl-2-(2-methylpropyl)-4H-1,3-benzodioxin-6-yl]silane is CC(C)CC1(C)OCc2cc([Si](Cl)(Cl)Cl)ccc2O1.
What is the InChIKey of trichloro-[2-methyl-2-(2-methylpropyl)-4H-1,3-benzodioxin-6-yl]silane?
The InChIKey is CKWJGCPAVHWRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl3O2Si/c1-9(2)7-13(3)17-8-10-6-11(19(14,15)16)4-5-12(10)18-13/h4-6,9H,7-8H2,1-3H3.
What are the key properties of trichloro-[2-methyl-2-(2-methylpropyl)-4H-1,3-benzodioxin-6-yl]silane?
trichloro-[2-methyl-2-(2-methylpropyl)-4H-1,3-benzodioxin-6-yl]silane has a molecular weight of 339.72 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trichloro-[2-methyl-2-(2-methylpropyl)-4H-1,3-benzodioxin-6-yl]silane is sourced from PubChem (CID 164815972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).