tert-butyl-[(E,3S,4R)-1-cyclohexyl-3,5-dimethylhept-1-en-6-yn-4-yl]oxy-dimethylsilane

C21H38OSi — CID 89291363

IUPACtert-butyl-[(E,3S,4R)-1-cyclohexyl-3,5-dimethylhept-1-en-6-yn-4-yl]oxy-dimethylsilane
SMILESC#CC(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C1CCCCC1
InChIInChI=1S/C21H38OSi/c1-9-17(2)20(22-23(7,8)21(4,5)6)18(3)15-16-19-13-11-10-12-14-19/h1,15-20H,10-14H2,2-8H3/b16-15+/t17?,18-,20-/m0/s1
InChIKeyQBGPUUNUXNPHGH-VUMAJLNDSA-N
MW334.62 g/mol
LogP6.42
Rot. Bonds6

About tert-butyl-[(E,3S,4R)-1-cyclohexyl-3,5-dimethylhept-1-en-6-yn-4-yl]oxy-dimethylsilane

tert-butyl-[(E,3S,4R)-1-cyclohexyl-3,5-dimethylhept-1-en-6-yn-4-yl]oxy-dimethylsilane (PubChem CID 89291363) has the molecular formula C21H38OSi and a molecular weight of 334.62 g/mol. Its IUPAC name is tert-butyl-[(E,3S,4R)-1-cyclohexyl-3,5-dimethylhept-1-en-6-yn-4-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(E,3S,4R)-1-cyclohexyl-3,5-dimethylhept-1-en-6-yn-4-yl]oxy-dimethylsilane
PubChem CID89291363
Molecular FormulaC21H38OSi
Molecular Weight334.62 g/mol
Exact Mass334.27
IUPAC Nametert-butyl-[(E,3S,4R)-1-cyclohexyl-3,5-dimethylhept-1-en-6-yn-4-yl]oxy-dimethylsilane
SMILESC#CC(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C1CCCCC1
InChIInChI=1S/C21H38OSi/c1-9-17(2)20(22-23(7,8)21(4,5)6)18(3)15-16-19-13-11-10-12-14-19/h1,15-20H,10-14H2,2-8H3/b16-15+/t17?,18-,20-/m0/s1
InChIKeyQBGPUUNUXNPHGH-VUMAJLNDSA-N
XLogP6.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.62
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-[(E,3S,4R)-1-cyclohexyl-3,5-dimethylhept-1-en-6-yn-4-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(E,3S,4R)-1-cyclohexyl-3,5-dimethylhept-1-en-6-yn-4-yl]oxy-dimethylsilane (CID 89291363) is tert-butyl-[(E,3S,4R)-1-cyclohexyl-3,5-dimethylhept-1-en-6-yn-4-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(E,3S,4R)-1-cyclohexyl-3,5-dimethylhept-1-en-6-yn-4-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(E,3S,4R)-1-cyclohexyl-3,5-dimethylhept-1-en-6-yn-4-yl]oxy-dimethylsilane is C#CC(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C1CCCCC1.
What is the InChIKey of tert-butyl-[(E,3S,4R)-1-cyclohexyl-3,5-dimethylhept-1-en-6-yn-4-yl]oxy-dimethylsilane?
The InChIKey is QBGPUUNUXNPHGH-VUMAJLNDSA-N. The full InChI is InChI=1S/C21H38OSi/c1-9-17(2)20(22-23(7,8)21(4,5)6)18(3)15-16-19-13-11-10-12-14-19/h1,15-20H,10-14H2,2-8H3/b16-15+/t17?,18-,20-/m0/s1.
What are the key properties of tert-butyl-[(E,3S,4R)-1-cyclohexyl-3,5-dimethylhept-1-en-6-yn-4-yl]oxy-dimethylsilane?
tert-butyl-[(E,3S,4R)-1-cyclohexyl-3,5-dimethylhept-1-en-6-yn-4-yl]oxy-dimethylsilane has a molecular weight of 334.62 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E,3S,4R)-1-cyclohexyl-3,5-dimethylhept-1-en-6-yn-4-yl]oxy-dimethylsilane is sourced from PubChem (CID 89291363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).