tert-butyl [3-(2-trimethylsilylethoxymethyl)cyclohexa-1,5-dien-1-yl] carbonate

C17H30O4Si — CID 175778772

IUPACtert-butyl [3-(2-trimethylsilylethoxymethyl)cyclohexa-1,5-dien-1-yl] carbonate
SMILESCC(C)(C)OC(=O)OC1=CC(COCC[Si](C)(C)C)CC=C1
InChIInChI=1S/C17H30O4Si/c1-17(2,3)21-16(18)20-15-9-7-8-14(12-15)13-19-10-11-22(4,5)6/h7,9,12,14H,8,10-11,13H2,1-6H3
InChIKeyXPDWKTICQUJRFN-UHFFFAOYSA-N
MW326.51 g/mol
LogP4.75
Rot. Bonds6

About tert-butyl [3-(2-trimethylsilylethoxymethyl)cyclohexa-1,5-dien-1-yl] carbonate

tert-butyl [3-(2-trimethylsilylethoxymethyl)cyclohexa-1,5-dien-1-yl] carbonate (PubChem CID 175778772) has the molecular formula C17H30O4Si and a molecular weight of 326.51 g/mol. Its IUPAC name is tert-butyl [3-(2-trimethylsilylethoxymethyl)cyclohexa-1,5-dien-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [3-(2-trimethylsilylethoxymethyl)cyclohexa-1,5-dien-1-yl] carbonate
PubChem CID175778772
Molecular FormulaC17H30O4Si
Molecular Weight326.51 g/mol
Exact Mass326.19
IUPAC Nametert-butyl [3-(2-trimethylsilylethoxymethyl)cyclohexa-1,5-dien-1-yl] carbonate
SMILESCC(C)(C)OC(=O)OC1=CC(COCC[Si](C)(C)C)CC=C1
InChIInChI=1S/C17H30O4Si/c1-17(2,3)21-16(18)20-15-9-7-8-14(12-15)13-19-10-11-22(4,5)6/h7,9,12,14H,8,10-11,13H2,1-6H3
InChIKeyXPDWKTICQUJRFN-UHFFFAOYSA-N
XLogP4.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E,4Z)-4-((tert-butyldimethylsilyl)oxy)nona-2,4,8-trien-1-yl methyl carbonate
CID 134813865
6-Pent-4-en-2-yl-4-(2-trimethylsilylethoxymethoxy)pyran-2-one
CID 15551236
6-Hex-5-en-2-yl-4-(2-trimethylsilylethoxymethoxy)pyran-2-one
CID 140680033

Frequently Asked Questions

What is the IUPAC name of tert-butyl [3-(2-trimethylsilylethoxymethyl)cyclohexa-1,5-dien-1-yl] carbonate?
The IUPAC name of tert-butyl [3-(2-trimethylsilylethoxymethyl)cyclohexa-1,5-dien-1-yl] carbonate (CID 175778772) is tert-butyl [3-(2-trimethylsilylethoxymethyl)cyclohexa-1,5-dien-1-yl] carbonate.
What is the SMILES notation for tert-butyl [3-(2-trimethylsilylethoxymethyl)cyclohexa-1,5-dien-1-yl] carbonate?
The canonical SMILES for tert-butyl [3-(2-trimethylsilylethoxymethyl)cyclohexa-1,5-dien-1-yl] carbonate is CC(C)(C)OC(=O)OC1=CC(COCC[Si](C)(C)C)CC=C1.
What is the InChIKey of tert-butyl [3-(2-trimethylsilylethoxymethyl)cyclohexa-1,5-dien-1-yl] carbonate?
The InChIKey is XPDWKTICQUJRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4Si/c1-17(2,3)21-16(18)20-15-9-7-8-14(12-15)13-19-10-11-22(4,5)6/h7,9,12,14H,8,10-11,13H2,1-6H3.
What are the key properties of tert-butyl [3-(2-trimethylsilylethoxymethyl)cyclohexa-1,5-dien-1-yl] carbonate?
tert-butyl [3-(2-trimethylsilylethoxymethyl)cyclohexa-1,5-dien-1-yl] carbonate has a molecular weight of 326.51 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [3-(2-trimethylsilylethoxymethyl)cyclohexa-1,5-dien-1-yl] carbonate is sourced from PubChem (CID 175778772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).