tert-butyl-dimethyl-[(1S,2R)-2-[(E)-2-methyldodec-2-en-5-ynyl]cyclohexyl]oxysilane

C25H46OSi — CID 6442712

IUPACtert-butyl-dimethyl-[(1S,2R)-2-[(E)-2-methyldodec-2-en-5-ynyl]cyclohexyl]oxysilane
SMILESCCCCCCC#CC/C=C(\C)C[C@H]1CCCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H46OSi/c1-8-9-10-11-12-13-14-15-18-22(2)21-23-19-16-17-20-24(23)26-27(6,7)25(3,4)5/h18,23-24H,8-12,15-17,19-21H2,1-7H3/b22-18+/t23-,24+/m1/s1
InChIKeyNGBAIWZTAAILKV-GOWHRGTCSA-N
MW390.73 g/mol
LogP8.27
Rot. Bonds9

About tert-butyl-dimethyl-[(1S,2R)-2-[(E)-2-methyldodec-2-en-5-ynyl]cyclohexyl]oxysilane

tert-butyl-dimethyl-[(1S,2R)-2-[(E)-2-methyldodec-2-en-5-ynyl]cyclohexyl]oxysilane (PubChem CID 6442712) has the molecular formula C25H46OSi and a molecular weight of 390.73 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(1S,2R)-2-[(E)-2-methyldodec-2-en-5-ynyl]cyclohexyl]oxysilane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(1S,2R)-2-[(E)-2-methyldodec-2-en-5-ynyl]cyclohexyl]oxysilane
PubChem CID6442712
Molecular FormulaC25H46OSi
Molecular Weight390.73 g/mol
Exact Mass390.33
IUPAC Nametert-butyl-dimethyl-[(1S,2R)-2-[(E)-2-methyldodec-2-en-5-ynyl]cyclohexyl]oxysilane
SMILESCCCCCCC#CC/C=C(\C)C[C@H]1CCCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H46OSi/c1-8-9-10-11-12-13-14-15-18-22(2)21-23-19-16-17-20-24(23)26-27(6,7)25(3,4)5/h18,23-24H,8-12,15-17,19-21H2,1-7H3/b22-18+/t23-,24+/m1/s1
InChIKeyNGBAIWZTAAILKV-GOWHRGTCSA-N
XLogP8.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.73
LogP ≤ 58.27
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': '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-[(1S,2R)-2-[(E)-2-methyldodec-2-en-5-ynyl]cyclohexyl]oxysilane?
The IUPAC name of tert-butyl-dimethyl-[(1S,2R)-2-[(E)-2-methyldodec-2-en-5-ynyl]cyclohexyl]oxysilane (CID 6442712) is tert-butyl-dimethyl-[(1S,2R)-2-[(E)-2-methyldodec-2-en-5-ynyl]cyclohexyl]oxysilane.
What is the SMILES notation for tert-butyl-dimethyl-[(1S,2R)-2-[(E)-2-methyldodec-2-en-5-ynyl]cyclohexyl]oxysilane?
The canonical SMILES for tert-butyl-dimethyl-[(1S,2R)-2-[(E)-2-methyldodec-2-en-5-ynyl]cyclohexyl]oxysilane is CCCCCCC#CC/C=C(\C)C[C@H]1CCCC[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-dimethyl-[(1S,2R)-2-[(E)-2-methyldodec-2-en-5-ynyl]cyclohexyl]oxysilane?
The InChIKey is NGBAIWZTAAILKV-GOWHRGTCSA-N. The full InChI is InChI=1S/C25H46OSi/c1-8-9-10-11-12-13-14-15-18-22(2)21-23-19-16-17-20-24(23)26-27(6,7)25(3,4)5/h18,23-24H,8-12,15-17,19-21H2,1-7H3/b22-18+/t23-,24+/m1/s1.
What are the key properties of tert-butyl-dimethyl-[(1S,2R)-2-[(E)-2-methyldodec-2-en-5-ynyl]cyclohexyl]oxysilane?
tert-butyl-dimethyl-[(1S,2R)-2-[(E)-2-methyldodec-2-en-5-ynyl]cyclohexyl]oxysilane has a molecular weight of 390.73 g/mol, XLogP of 8.27, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(1S,2R)-2-[(E)-2-methyldodec-2-en-5-ynyl]cyclohexyl]oxysilane is sourced from PubChem (CID 6442712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).