tert-butyl-[(E,1S,2R)-1-cyclohexyl-2-methyltridec-5-en-3-ynoxy]-dimethylsilane

C26H48OSi — CID 101168210

IUPACtert-butyl-[(E,1S,2R)-1-cyclohexyl-2-methyltridec-5-en-3-ynoxy]-dimethylsilane
SMILESCCCCCCC/C=C/C#C[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C26H48OSi/c1-8-9-10-11-12-13-14-15-17-20-23(2)25(24-21-18-16-19-22-24)27-28(6,7)26(3,4)5/h14-15,23-25H,8-13,16,18-19,21-22H2,1-7H3/b15-14+/t23-,25-/m1/s1
InChIKeyDYDBSQKNFWBBQJ-DMVBBDTGSA-N
MW404.76 g/mol
LogP8.51
Rot. Bonds10

About tert-butyl-[(E,1S,2R)-1-cyclohexyl-2-methyltridec-5-en-3-ynoxy]-dimethylsilane

tert-butyl-[(E,1S,2R)-1-cyclohexyl-2-methyltridec-5-en-3-ynoxy]-dimethylsilane (PubChem CID 101168210) has the molecular formula C26H48OSi and a molecular weight of 404.76 g/mol. Its IUPAC name is tert-butyl-[(E,1S,2R)-1-cyclohexyl-2-methyltridec-5-en-3-ynoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(E,1S,2R)-1-cyclohexyl-2-methyltridec-5-en-3-ynoxy]-dimethylsilane
PubChem CID101168210
Molecular FormulaC26H48OSi
Molecular Weight404.76 g/mol
Exact Mass404.35
IUPAC Nametert-butyl-[(E,1S,2R)-1-cyclohexyl-2-methyltridec-5-en-3-ynoxy]-dimethylsilane
SMILESCCCCCCC/C=C/C#C[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C26H48OSi/c1-8-9-10-11-12-13-14-15-17-20-23(2)25(24-21-18-16-19-22-24)27-28(6,7)26(3,4)5/h14-15,23-25H,8-13,16,18-19,21-22H2,1-7H3/b15-14+/t23-,25-/m1/s1
InChIKeyDYDBSQKNFWBBQJ-DMVBBDTGSA-N
XLogP8.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.76
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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[(E,1S)-1-cyclohexyl-2-ethylpent-2-enoxy]-triethylsilane
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[(E,1S)-1-cyclohexylnon-2-enoxy]-triethylsilane
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tert-butyl-[1-[(2E)-cycloundec-2-en-1-yl]but-3-ynoxy]-dimethylsilane
CID 134887179
triethyl-[(3S)-3-[5-tri(propan-2-yl)silylpent-4-ynyl]cyclohexen-1-yl]oxysilane
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(4S,7R)-4-cyclohexyl-2,2-di(propan-2-yl)-7-[(E)-prop-1-enyl]-4,7-dihydro-1,3,2-dioxasilepine
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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E,1S,2R)-1-cyclohexyl-2-methyltridec-5-en-3-ynoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(E,1S,2R)-1-cyclohexyl-2-methyltridec-5-en-3-ynoxy]-dimethylsilane (CID 101168210) is tert-butyl-[(E,1S,2R)-1-cyclohexyl-2-methyltridec-5-en-3-ynoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(E,1S,2R)-1-cyclohexyl-2-methyltridec-5-en-3-ynoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(E,1S,2R)-1-cyclohexyl-2-methyltridec-5-en-3-ynoxy]-dimethylsilane is CCCCCCC/C=C/C#C[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C1CCCCC1.
What is the InChIKey of tert-butyl-[(E,1S,2R)-1-cyclohexyl-2-methyltridec-5-en-3-ynoxy]-dimethylsilane?
The InChIKey is DYDBSQKNFWBBQJ-DMVBBDTGSA-N. The full InChI is InChI=1S/C26H48OSi/c1-8-9-10-11-12-13-14-15-17-20-23(2)25(24-21-18-16-19-22-24)27-28(6,7)26(3,4)5/h14-15,23-25H,8-13,16,18-19,21-22H2,1-7H3/b15-14+/t23-,25-/m1/s1.
What are the key properties of tert-butyl-[(E,1S,2R)-1-cyclohexyl-2-methyltridec-5-en-3-ynoxy]-dimethylsilane?
tert-butyl-[(E,1S,2R)-1-cyclohexyl-2-methyltridec-5-en-3-ynoxy]-dimethylsilane has a molecular weight of 404.76 g/mol, XLogP of 8.51, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E,1S,2R)-1-cyclohexyl-2-methyltridec-5-en-3-ynoxy]-dimethylsilane is sourced from PubChem (CID 101168210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).