[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] 12-triethoxysilyldodecanoate

C39H74NO9PSi — CID 102408275

IUPAC[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] 12-triethoxysilyldodecanoate
SMILESCCO[Si](CCCCCCCCCCCC(=O)OCC(ON(C(C(C)(C)C)P(=O)(OCC)OCC)C(C)(C)C)c1ccccc1)(OCC)OCC
InChIInChI=1S/C39H74NO9PSi/c1-12-44-50(42,45-13-2)37(38(6,7)8)40(39(9,10)11)49-35(34-29-25-24-26-30-34)33-43-36(41)31-27-22-20-18-17-19-21-23-28-32-51(46-14-3,47-15-4)48-16-5/h24-26,29-30,35,37H,12-23,27-28,31-33H2,1-11H3
InChIKeyUKBCJRKFHJAJRX-UHFFFAOYSA-N
MW760.08 g/mol
LogP10.89
Rot. Bonds29

About [2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] 12-triethoxysilyldodecanoate

[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] 12-triethoxysilyldodecanoate (PubChem CID 102408275) has the molecular formula C39H74NO9PSi and a molecular weight of 760.08 g/mol. Its IUPAC name is [2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] 12-triethoxysilyldodecanoate.

Molecular Properties

Compound Name[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] 12-triethoxysilyldodecanoate
PubChem CID102408275
Molecular FormulaC39H74NO9PSi
Molecular Weight760.08 g/mol
Exact Mass759.49
IUPAC Name[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] 12-triethoxysilyldodecanoate
SMILESCCO[Si](CCCCCCCCCCCC(=O)OCC(ON(C(C(C)(C)C)P(=O)(OCC)OCC)C(C)(C)C)c1ccccc1)(OCC)OCC
InChIInChI=1S/C39H74NO9PSi/c1-12-44-50(42,45-13-2)37(38(6,7)8)40(39(9,10)11)49-35(34-29-25-24-26-30-34)33-43-36(41)31-27-22-20-18-17-19-21-23-28-32-51(46-14-3,47-15-4)48-16-5/h24-26,29-30,35,37H,12-23,27-28,31-33H2,1-11H3
InChIKeyUKBCJRKFHJAJRX-UHFFFAOYSA-N
XLogP10.89
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.08
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] 12-triethoxysilyldodecanoate with MolForge

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Related Compounds

[(2R)-2-[tert-butyl-[(1R)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] benzoate
CID 139092936
[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] propan-2-yl carbonate
CID 87555628
N-tert-butyl-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethoxy]-1-diethoxyphosphoryl-2,2-dimethylpropan-1-amine
CID 102236370
N-tert-butyl-N-(1,3-diphenylbutoxy)-2,2-dimethyl-1-phosphonatopropan-1-amine
CID 140706107
(2-butoxyphenyl) 6-triethoxysilylhexanoate
CID 67643368
CID 72712429
CID 72712429
butyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate
CID 102071689
2,3-dihydroxypropyl 5-triethoxysilylpentanoate
CID 58321069
[3,5-bis[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoyloxy]-2,4,6-trioxo-1,3,5-triazinan-1-yl] 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate
CID 101073397
sodium 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate
CID 11407007
tert-butyl 4-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-ethyl-4-phenylbutanoate
CID 59132546
N-[dipropoxyphosphoryl(phenyl)methyl]-2,2-dimethylpropanamide
CID 5162766

Frequently Asked Questions

What is the IUPAC name of [2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] 12-triethoxysilyldodecanoate?
The IUPAC name of [2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] 12-triethoxysilyldodecanoate (CID 102408275) is [2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] 12-triethoxysilyldodecanoate.
What is the SMILES notation for [2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] 12-triethoxysilyldodecanoate?
The canonical SMILES for [2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] 12-triethoxysilyldodecanoate is CCO[Si](CCCCCCCCCCCC(=O)OCC(ON(C(C(C)(C)C)P(=O)(OCC)OCC)C(C)(C)C)c1ccccc1)(OCC)OCC.
What is the InChIKey of [2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] 12-triethoxysilyldodecanoate?
The InChIKey is UKBCJRKFHJAJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H74NO9PSi/c1-12-44-50(42,45-13-2)37(38(6,7)8)40(39(9,10)11)49-35(34-29-25-24-26-30-34)33-43-36(41)31-27-22-20-18-17-19-21-23-28-32-51(46-14-3,47-15-4)48-16-5/h24-26,29-30,35,37H,12-23,27-28,31-33H2,1-11H3.
What are the key properties of [2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] 12-triethoxysilyldodecanoate?
[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] 12-triethoxysilyldodecanoate has a molecular weight of 760.08 g/mol, XLogP of 10.89, 29 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] 12-triethoxysilyldodecanoate is sourced from PubChem (CID 102408275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).