tert-butyl-[(E,2S)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane

C21H46O3Si2 — CID 99771856

IUPACtert-butyl-[(E,2S)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane
SMILESC/C(=C\CC[C@H](C)CO[Si](C)(C)C(C)(C)C)COCOCC[Si](C)(C)C
InChIInChI=1S/C21H46O3Si2/c1-19(16-23-18-22-14-15-25(6,7)8)12-11-13-20(2)17-24-26(9,10)21(3,4)5/h12,20H,11,13-18H2,1-10H3/b19-12+/t20-/m0/s1
InChIKeyDWHVHEJLONDBSC-RQRMZWKBSA-N
MW402.77 g/mol
LogP6.70
Rot. Bonds13

About tert-butyl-[(E,2S)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane

tert-butyl-[(E,2S)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane (PubChem CID 99771856) has the molecular formula C21H46O3Si2 and a molecular weight of 402.77 g/mol. Its IUPAC name is tert-butyl-[(E,2S)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(E,2S)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane
PubChem CID99771856
Molecular FormulaC21H46O3Si2
Molecular Weight402.77 g/mol
Exact Mass402.30
IUPAC Nametert-butyl-[(E,2S)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane
SMILESC/C(=C\CC[C@H](C)CO[Si](C)(C)C(C)(C)C)COCOCC[Si](C)(C)C
InChIInChI=1S/C21H46O3Si2/c1-19(16-23-18-22-14-15-25(6,7)8)12-11-13-20(2)17-24-26(9,10)21(3,4)5/h12,20H,11,13-18H2,1-10H3/b19-12+/t20-/m0/s1
InChIKeyDWHVHEJLONDBSC-RQRMZWKBSA-N
XLogP6.70
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.77
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E,2S)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(E,2S)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane (CID 99771856) is tert-butyl-[(E,2S)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(E,2S)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(E,2S)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane is C/C(=C\CC[C@H](C)CO[Si](C)(C)C(C)(C)C)COCOCC[Si](C)(C)C.
What is the InChIKey of tert-butyl-[(E,2S)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane?
The InChIKey is DWHVHEJLONDBSC-RQRMZWKBSA-N. The full InChI is InChI=1S/C21H46O3Si2/c1-19(16-23-18-22-14-15-25(6,7)8)12-11-13-20(2)17-24-26(9,10)21(3,4)5/h12,20H,11,13-18H2,1-10H3/b19-12+/t20-/m0/s1.
What are the key properties of tert-butyl-[(E,2S)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane?
tert-butyl-[(E,2S)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane has a molecular weight of 402.77 g/mol, XLogP of 6.70, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E,2S)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane is sourced from PubChem (CID 99771856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).