1-[(1E,3E)-5-[tert-butyl(dimethyl)silyl]oxy-3-(trifluoromethyl)penta-1,3-dienyl]-2,2,6-trimethylcyclohexan-1-ol

C21H37F3O2Si — CID 134979740

IUPAC1-[(1E,3E)-5-[tert-butyl(dimethyl)silyl]oxy-3-(trifluoromethyl)penta-1,3-dienyl]-2,2,6-trimethylcyclohexan-1-ol
SMILESCC1CCCC(C)(C)C1(O)/C=C/C(=C\CO[Si](C)(C)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C21H37F3O2Si/c1-16-10-9-13-19(5,6)20(16,25)14-11-17(21(22,23)24)12-15-26-27(7,8)18(2,3)4/h11-12,14,16,25H,9-10,13,15H2,1-8H3/b14-11+,17-12+
InChIKeyBYTICKLFTVZGNA-DMAJYYCCSA-N
MW406.61 g/mol
LogP6.63
Rot. Bonds5

About 1-[(1E,3E)-5-[tert-butyl(dimethyl)silyl]oxy-3-(trifluoromethyl)penta-1,3-dienyl]-2,2,6-trimethylcyclohexan-1-ol

1-[(1E,3E)-5-[tert-butyl(dimethyl)silyl]oxy-3-(trifluoromethyl)penta-1,3-dienyl]-2,2,6-trimethylcyclohexan-1-ol (PubChem CID 134979740) has the molecular formula C21H37F3O2Si and a molecular weight of 406.61 g/mol. Its IUPAC name is 1-[(1E,3E)-5-[tert-butyl(dimethyl)silyl]oxy-3-(trifluoromethyl)penta-1,3-dienyl]-2,2,6-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[(1E,3E)-5-[tert-butyl(dimethyl)silyl]oxy-3-(trifluoromethyl)penta-1,3-dienyl]-2,2,6-trimethylcyclohexan-1-ol
PubChem CID134979740
Molecular FormulaC21H37F3O2Si
Molecular Weight406.61 g/mol
Exact Mass406.25
IUPAC Name1-[(1E,3E)-5-[tert-butyl(dimethyl)silyl]oxy-3-(trifluoromethyl)penta-1,3-dienyl]-2,2,6-trimethylcyclohexan-1-ol
SMILESCC1CCCC(C)(C)C1(O)/C=C/C(=C\CO[Si](C)(C)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C21H37F3O2Si/c1-16-10-9-13-19(5,6)20(16,25)14-11-17(21(22,23)24)12-15-26-27(7,8)18(2,3)4/h11-12,14,16,25H,9-10,13,15H2,1-8H3/b14-11+,17-12+
InChIKeyBYTICKLFTVZGNA-DMAJYYCCSA-N
XLogP6.63
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E)-5-[tert-butyl(dimethyl)silyl]oxy-3-(trifluoromethyl)penta-1,3-dienyl]-2,2,6-trimethylcyclohexan-1-ol?
The IUPAC name of 1-[(1E,3E)-5-[tert-butyl(dimethyl)silyl]oxy-3-(trifluoromethyl)penta-1,3-dienyl]-2,2,6-trimethylcyclohexan-1-ol (CID 134979740) is 1-[(1E,3E)-5-[tert-butyl(dimethyl)silyl]oxy-3-(trifluoromethyl)penta-1,3-dienyl]-2,2,6-trimethylcyclohexan-1-ol.
What is the SMILES notation for 1-[(1E,3E)-5-[tert-butyl(dimethyl)silyl]oxy-3-(trifluoromethyl)penta-1,3-dienyl]-2,2,6-trimethylcyclohexan-1-ol?
The canonical SMILES for 1-[(1E,3E)-5-[tert-butyl(dimethyl)silyl]oxy-3-(trifluoromethyl)penta-1,3-dienyl]-2,2,6-trimethylcyclohexan-1-ol is CC1CCCC(C)(C)C1(O)/C=C/C(=C\CO[Si](C)(C)C(C)(C)C)C(F)(F)F.
What is the InChIKey of 1-[(1E,3E)-5-[tert-butyl(dimethyl)silyl]oxy-3-(trifluoromethyl)penta-1,3-dienyl]-2,2,6-trimethylcyclohexan-1-ol?
The InChIKey is BYTICKLFTVZGNA-DMAJYYCCSA-N. The full InChI is InChI=1S/C21H37F3O2Si/c1-16-10-9-13-19(5,6)20(16,25)14-11-17(21(22,23)24)12-15-26-27(7,8)18(2,3)4/h11-12,14,16,25H,9-10,13,15H2,1-8H3/b14-11+,17-12+.
What are the key properties of 1-[(1E,3E)-5-[tert-butyl(dimethyl)silyl]oxy-3-(trifluoromethyl)penta-1,3-dienyl]-2,2,6-trimethylcyclohexan-1-ol?
1-[(1E,3E)-5-[tert-butyl(dimethyl)silyl]oxy-3-(trifluoromethyl)penta-1,3-dienyl]-2,2,6-trimethylcyclohexan-1-ol has a molecular weight of 406.61 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3E)-5-[tert-butyl(dimethyl)silyl]oxy-3-(trifluoromethyl)penta-1,3-dienyl]-2,2,6-trimethylcyclohexan-1-ol is sourced from PubChem (CID 134979740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).