tert-butyl-dimethyl-[(Z,1S)-1-[(E,3S)-2-methyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-2-yl]hex-3-en-5-ynoxy]silane

C25H48O3Si2 — CID 11612172

IUPACtert-butyl-dimethyl-[(Z,1S)-1-[(E,3S)-2-methyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-2-yl]hex-3-en-5-ynoxy]silane
SMILESC#C/C=C\C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H](/C=C/C)OCOCC[Si](C)(C)C
InChIInChI=1S/C25H48O3Si2/c1-13-15-16-18-23(28-30(11,12)24(3,4)5)25(6,7)22(17-14-2)27-21-26-19-20-29(8,9)10/h1,14-17,22-23H,18-21H2,2-12H3/b16-15-,17-14+/t22-,23-/m0/s1
InChIKeyJVBFHWZMHDUSGB-QMRLPARKSA-N
MW452.83 g/mol
LogP7.26
Rot. Bonds13

About tert-butyl-dimethyl-[(Z,1S)-1-[(E,3S)-2-methyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-2-yl]hex-3-en-5-ynoxy]silane

tert-butyl-dimethyl-[(Z,1S)-1-[(E,3S)-2-methyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-2-yl]hex-3-en-5-ynoxy]silane (PubChem CID 11612172) has the molecular formula C25H48O3Si2 and a molecular weight of 452.83 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(Z,1S)-1-[(E,3S)-2-methyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-2-yl]hex-3-en-5-ynoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(Z,1S)-1-[(E,3S)-2-methyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-2-yl]hex-3-en-5-ynoxy]silane
PubChem CID11612172
Molecular FormulaC25H48O3Si2
Molecular Weight452.83 g/mol
Exact Mass452.31
IUPAC Nametert-butyl-dimethyl-[(Z,1S)-1-[(E,3S)-2-methyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-2-yl]hex-3-en-5-ynoxy]silane
SMILESC#C/C=C\C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H](/C=C/C)OCOCC[Si](C)(C)C
InChIInChI=1S/C25H48O3Si2/c1-13-15-16-18-23(28-30(11,12)24(3,4)5)25(6,7)22(17-14-2)27-21-26-19-20-29(8,9)10/h1,14-17,22-23H,18-21H2,2-12H3/b16-15-,17-14+/t22-,23-/m0/s1
InChIKeyJVBFHWZMHDUSGB-QMRLPARKSA-N
XLogP7.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.83
LogP ≤ 57.26
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[(Z,1S)-1-[(E,3S)-2-methyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-2-yl]hex-3-en-5-ynoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[(Z,1S)-1-[(E,3S)-2-methyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-2-yl]hex-3-en-5-ynoxy]silane (CID 11612172) is tert-butyl-dimethyl-[(Z,1S)-1-[(E,3S)-2-methyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-2-yl]hex-3-en-5-ynoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[(Z,1S)-1-[(E,3S)-2-methyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-2-yl]hex-3-en-5-ynoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[(Z,1S)-1-[(E,3S)-2-methyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-2-yl]hex-3-en-5-ynoxy]silane is C#C/C=C\C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H](/C=C/C)OCOCC[Si](C)(C)C.
What is the InChIKey of tert-butyl-dimethyl-[(Z,1S)-1-[(E,3S)-2-methyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-2-yl]hex-3-en-5-ynoxy]silane?
The InChIKey is JVBFHWZMHDUSGB-QMRLPARKSA-N. The full InChI is InChI=1S/C25H48O3Si2/c1-13-15-16-18-23(28-30(11,12)24(3,4)5)25(6,7)22(17-14-2)27-21-26-19-20-29(8,9)10/h1,14-17,22-23H,18-21H2,2-12H3/b16-15-,17-14+/t22-,23-/m0/s1.
What are the key properties of tert-butyl-dimethyl-[(Z,1S)-1-[(E,3S)-2-methyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-2-yl]hex-3-en-5-ynoxy]silane?
tert-butyl-dimethyl-[(Z,1S)-1-[(E,3S)-2-methyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-2-yl]hex-3-en-5-ynoxy]silane has a molecular weight of 452.83 g/mol, XLogP of 7.26, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(Z,1S)-1-[(E,3S)-2-methyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-2-yl]hex-3-en-5-ynoxy]silane is sourced from PubChem (CID 11612172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).