2-[tert-butyl(diphenyl)silyl]oxy-N-[(E)-1,3-dihydroxy-9-methyloctadec-4-en-2-yl]hexadecanamide

C51H87NO4Si — CID 20747856

IUPAC2-[tert-butyl(diphenyl)silyl]oxy-N-[(E)-1,3-dihydroxy-9-methyloctadec-4-en-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)NC(CO)C(O)/C=C/CCCC(C)CCCCCCCCC
InChIInChI=1S/C51H87NO4Si/c1-7-9-11-13-15-16-17-18-19-21-23-34-42-49(56-57(51(4,5)6,45-37-29-25-30-38-45)46-39-31-26-32-40-46)50(55)52-47(43-53)48(54)41-33-24-28-36-44(3)35-27-22-20-14-12-10-8-2/h25-26,29-33,37-41,44,47-49,53-54H,7-24,27-28,34-36,42-43H2,1-6H3,(H,52,55)/b41-33+
InChIKeyZIJGLOXQBBSMFE-ZSJGZSGZSA-N
MW806.35 g/mol
LogP12.36
Rot. Bonds34

About 2-[tert-butyl(diphenyl)silyl]oxy-N-[(E)-1,3-dihydroxy-9-methyloctadec-4-en-2-yl]hexadecanamide

2-[tert-butyl(diphenyl)silyl]oxy-N-[(E)-1,3-dihydroxy-9-methyloctadec-4-en-2-yl]hexadecanamide (PubChem CID 20747856) has the molecular formula C51H87NO4Si and a molecular weight of 806.35 g/mol. Its IUPAC name is 2-[tert-butyl(diphenyl)silyl]oxy-N-[(E)-1,3-dihydroxy-9-methyloctadec-4-en-2-yl]hexadecanamide.

Molecular Properties

Compound Name2-[tert-butyl(diphenyl)silyl]oxy-N-[(E)-1,3-dihydroxy-9-methyloctadec-4-en-2-yl]hexadecanamide
PubChem CID20747856
Molecular FormulaC51H87NO4Si
Molecular Weight806.35 g/mol
Exact Mass805.64
IUPAC Name2-[tert-butyl(diphenyl)silyl]oxy-N-[(E)-1,3-dihydroxy-9-methyloctadec-4-en-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)NC(CO)C(O)/C=C/CCCC(C)CCCCCCCCC
InChIInChI=1S/C51H87NO4Si/c1-7-9-11-13-15-16-17-18-19-21-23-34-42-49(56-57(51(4,5)6,45-37-29-25-30-38-45)46-39-31-26-32-40-46)50(55)52-47(43-53)48(54)41-33-24-28-36-44(3)35-27-22-20-14-12-10-8-2/h25-26,29-33,37-41,44,47-49,53-54H,7-24,27-28,34-36,42-43H2,1-6H3,(H,52,55)/b41-33+
InChIKeyZIJGLOXQBBSMFE-ZSJGZSGZSA-N
XLogP12.36
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.35
LogP ≤ 512.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

2-(2'-Hydroxydodecanoyl)amino-1-phenyl-1,3-propanediol
CID 193818
N-cyclohexyl-2-hydroxy-4-phenylbutanamide
CID 54048905
N,2-dicyclohexyl-2-triphenylsilyloxyacetamide
CID 102046475
N-[(1R,2R)-2-hydroxy-2-phenyl-1-trimethylsilylethyl]cyclohexanecarboxamide
CID 134872269
N-Cyclohexyl-2-hydroxy-3-phenyl-butyramide
CID 593540
(3R)-3-amino-4-cyclohexyl-2-hydroxy-N-(4-phenylbutan-2-yl)butanamide
CID 9858824
N-(1,3-dihydroxyoctadecan-2-yl)-2-hydroxy-2-phenylacetamide
CID 9889213
(2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R,3S,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]hexadecanamide
CID 12043092
N-butyl-2-[tert-butyl(dimethyl)silyl]oxy-3,3-diphenylpropanamide
CID 12968561
N-[(E,2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanamide
CID 14035022
3-amino-4-cyclohexyl-2-hydroxy-N-(4-phenylbutan-2-yl)butanamide
CID 21198994
N-[1-[[[(1,1-Dimethylethyl)diphenylsilyl]oxy]methyl]-2-hydroxybutyl]Heptanamide
CID 54199636

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(diphenyl)silyl]oxy-N-[(E)-1,3-dihydroxy-9-methyloctadec-4-en-2-yl]hexadecanamide?
The IUPAC name of 2-[tert-butyl(diphenyl)silyl]oxy-N-[(E)-1,3-dihydroxy-9-methyloctadec-4-en-2-yl]hexadecanamide (CID 20747856) is 2-[tert-butyl(diphenyl)silyl]oxy-N-[(E)-1,3-dihydroxy-9-methyloctadec-4-en-2-yl]hexadecanamide.
What is the SMILES notation for 2-[tert-butyl(diphenyl)silyl]oxy-N-[(E)-1,3-dihydroxy-9-methyloctadec-4-en-2-yl]hexadecanamide?
The canonical SMILES for 2-[tert-butyl(diphenyl)silyl]oxy-N-[(E)-1,3-dihydroxy-9-methyloctadec-4-en-2-yl]hexadecanamide is CCCCCCCCCCCCCCC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)NC(CO)C(O)/C=C/CCCC(C)CCCCCCCCC.
What is the InChIKey of 2-[tert-butyl(diphenyl)silyl]oxy-N-[(E)-1,3-dihydroxy-9-methyloctadec-4-en-2-yl]hexadecanamide?
The InChIKey is ZIJGLOXQBBSMFE-ZSJGZSGZSA-N. The full InChI is InChI=1S/C51H87NO4Si/c1-7-9-11-13-15-16-17-18-19-21-23-34-42-49(56-57(51(4,5)6,45-37-29-25-30-38-45)46-39-31-26-32-40-46)50(55)52-47(43-53)48(54)41-33-24-28-36-44(3)35-27-22-20-14-12-10-8-2/h25-26,29-33,37-41,44,47-49,53-54H,7-24,27-28,34-36,42-43H2,1-6H3,(H,52,55)/b41-33+.
What are the key properties of 2-[tert-butyl(diphenyl)silyl]oxy-N-[(E)-1,3-dihydroxy-9-methyloctadec-4-en-2-yl]hexadecanamide?
2-[tert-butyl(diphenyl)silyl]oxy-N-[(E)-1,3-dihydroxy-9-methyloctadec-4-en-2-yl]hexadecanamide has a molecular weight of 806.35 g/mol, XLogP of 12.36, 34 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(diphenyl)silyl]oxy-N-[(E)-1,3-dihydroxy-9-methyloctadec-4-en-2-yl]hexadecanamide is sourced from PubChem (CID 20747856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).