tert-butyl-[(6E,10E)-1-diethoxyphosphoryl-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane

C29H53O6PSi — CID 15726389

IUPACtert-butyl-[(6E,10E)-1-diethoxyphosphoryl-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane
SMILESCCOP(=O)(C#CC(CC/C(C)=C/CC/C(C)=C/COC1CCCCO1)O[Si](C)(C)C(C)(C)C)OCC
InChIInChI=1S/C29H53O6PSi/c1-10-33-36(30,34-11-2)24-21-27(35-37(8,9)29(5,6)7)19-18-25(3)15-14-16-26(4)20-23-32-28-17-12-13-22-31-28/h15,20,27-28H,10-14,16-19,22-23H2,1-9H3/b25-15+,26-20+
InChIKeyLXIBKZCUQWIYOJ-CZAQHAADSA-N
MW556.80 g/mol
LogP8.60
Rot. Bonds15

About tert-butyl-[(6E,10E)-1-diethoxyphosphoryl-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane

tert-butyl-[(6E,10E)-1-diethoxyphosphoryl-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane (PubChem CID 15726389) has the molecular formula C29H53O6PSi and a molecular weight of 556.80 g/mol. Its IUPAC name is tert-butyl-[(6E,10E)-1-diethoxyphosphoryl-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(6E,10E)-1-diethoxyphosphoryl-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane
PubChem CID15726389
Molecular FormulaC29H53O6PSi
Molecular Weight556.80 g/mol
Exact Mass556.33
IUPAC Nametert-butyl-[(6E,10E)-1-diethoxyphosphoryl-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane
SMILESCCOP(=O)(C#CC(CC/C(C)=C/CC/C(C)=C/COC1CCCCO1)O[Si](C)(C)C(C)(C)C)OCC
InChIInChI=1S/C29H53O6PSi/c1-10-33-36(30,34-11-2)24-21-27(35-37(8,9)29(5,6)7)19-18-25(3)15-14-16-26(4)20-23-32-28-17-12-13-22-31-28/h15,20,27-28H,10-14,16-19,22-23H2,1-9H3/b25-15+,26-20+
InChIKeyLXIBKZCUQWIYOJ-CZAQHAADSA-N
XLogP8.60
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.80
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl-[(6E,10E)-1-diethoxyphosphoryl-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-dimethyl-[(4E,8E,12E)-4,8,12-trimethyl-14-(oxan-2-yloxy)tetradeca-4,8,12-trienoxy]silane
CID 10928713
7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-1-yn-4-ol
CID 54406454
2,9,13-trimethyl-15-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-ol
CID 70162877
[(2E,6Z)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] acetate
CID 10469860
2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one
CID 54387343
[(7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-1-ynyl]-trimethylsilane
CID 138963665
3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-ol
CID 67848539
ethyl (E)-2-diethoxyphosphoryl-6-methyl-9-(oxan-2-yloxy)non-5-enoate
CID 11281946
2-[(E)-6-cyclopropylidene-3-methylhex-2-enoxy]oxane
CID 56851675
2-[(2E)-6-azido-3,7-dimethylocta-2,7-dienoxy]oxane
CID 134984060
2-[(2E,6Z)-7-(fluoromethyl)-3,11-dimethyldodeca-2,6,10-trienoxy]oxane
CID 25227676
2-[(2E,6E)-3,7-dimethyl-8-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]octa-2,6-dienoxy]oxane
CID 23726956

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(6E,10E)-1-diethoxyphosphoryl-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(6E,10E)-1-diethoxyphosphoryl-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane (CID 15726389) is tert-butyl-[(6E,10E)-1-diethoxyphosphoryl-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(6E,10E)-1-diethoxyphosphoryl-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(6E,10E)-1-diethoxyphosphoryl-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane is CCOP(=O)(C#CC(CC/C(C)=C/CC/C(C)=C/COC1CCCCO1)O[Si](C)(C)C(C)(C)C)OCC.
What is the InChIKey of tert-butyl-[(6E,10E)-1-diethoxyphosphoryl-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane?
The InChIKey is LXIBKZCUQWIYOJ-CZAQHAADSA-N. The full InChI is InChI=1S/C29H53O6PSi/c1-10-33-36(30,34-11-2)24-21-27(35-37(8,9)29(5,6)7)19-18-25(3)15-14-16-26(4)20-23-32-28-17-12-13-22-31-28/h15,20,27-28H,10-14,16-19,22-23H2,1-9H3/b25-15+,26-20+.
What are the key properties of tert-butyl-[(6E,10E)-1-diethoxyphosphoryl-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane?
tert-butyl-[(6E,10E)-1-diethoxyphosphoryl-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane has a molecular weight of 556.80 g/mol, XLogP of 8.60, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(6E,10E)-1-diethoxyphosphoryl-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 15726389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).