N-[(E,2R)-1-[tert-butyl(diphenyl)silyl]oxyoctadec-3-en-2-yl]-2,2,2-trifluoroacetamide

C36H54F3NO2Si — CID 90339226

IUPACN-[(E,2R)-1-[tert-butyl(diphenyl)silyl]oxyoctadec-3-en-2-yl]-2,2,2-trifluoroacetamide
SMILESCCCCCCCCCCCCCC/C=C/[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C36H54F3NO2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-31(40-34(41)36(37,38)39)30-42-43(35(2,3)4,32-26-21-18-22-27-32)33-28-23-19-24-29-33/h18-29,31H,5-17,30H2,1-4H3,(H,40,41)/b25-20+/t31-/m1/s1
InChIKeySYVGZJPBEZXGPR-IVCJLNNESA-N
MW617.91 g/mol
LogP9.26
Rot. Bonds20

About N-[(E,2R)-1-[tert-butyl(diphenyl)silyl]oxyoctadec-3-en-2-yl]-2,2,2-trifluoroacetamide

N-[(E,2R)-1-[tert-butyl(diphenyl)silyl]oxyoctadec-3-en-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 90339226) has the molecular formula C36H54F3NO2Si and a molecular weight of 617.91 g/mol. Its IUPAC name is N-[(E,2R)-1-[tert-butyl(diphenyl)silyl]oxyoctadec-3-en-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(E,2R)-1-[tert-butyl(diphenyl)silyl]oxyoctadec-3-en-2-yl]-2,2,2-trifluoroacetamide
PubChem CID90339226
Molecular FormulaC36H54F3NO2Si
Molecular Weight617.91 g/mol
Exact Mass617.39
IUPAC NameN-[(E,2R)-1-[tert-butyl(diphenyl)silyl]oxyoctadec-3-en-2-yl]-2,2,2-trifluoroacetamide
SMILESCCCCCCCCCCCCCC/C=C/[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C36H54F3NO2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-31(40-34(41)36(37,38)39)30-42-43(35(2,3)4,32-26-21-18-22-27-32)33-28-23-19-24-29-33/h18-29,31H,5-17,30H2,1-4H3,(H,40,41)/b25-20+/t31-/m1/s1
InChIKeySYVGZJPBEZXGPR-IVCJLNNESA-N
XLogP9.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.91
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E,2R)-1-[tert-butyl(diphenyl)silyl]oxyoctadec-3-en-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(E,2R)-1-[tert-butyl(diphenyl)silyl]oxyoctadec-3-en-2-yl]-2,2,2-trifluoroacetamide (CID 90339226) is N-[(E,2R)-1-[tert-butyl(diphenyl)silyl]oxyoctadec-3-en-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(E,2R)-1-[tert-butyl(diphenyl)silyl]oxyoctadec-3-en-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(E,2R)-1-[tert-butyl(diphenyl)silyl]oxyoctadec-3-en-2-yl]-2,2,2-trifluoroacetamide is CCCCCCCCCCCCCC/C=C/[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(F)(F)F.
What is the InChIKey of N-[(E,2R)-1-[tert-butyl(diphenyl)silyl]oxyoctadec-3-en-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is SYVGZJPBEZXGPR-IVCJLNNESA-N. The full InChI is InChI=1S/C36H54F3NO2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-31(40-34(41)36(37,38)39)30-42-43(35(2,3)4,32-26-21-18-22-27-32)33-28-23-19-24-29-33/h18-29,31H,5-17,30H2,1-4H3,(H,40,41)/b25-20+/t31-/m1/s1.
What are the key properties of N-[(E,2R)-1-[tert-butyl(diphenyl)silyl]oxyoctadec-3-en-2-yl]-2,2,2-trifluoroacetamide?
N-[(E,2R)-1-[tert-butyl(diphenyl)silyl]oxyoctadec-3-en-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 617.91 g/mol, XLogP of 9.26, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2R)-1-[tert-butyl(diphenyl)silyl]oxyoctadec-3-en-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 90339226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).