methyl (Z)-17-[2-[tert-butyl(diphenyl)silyl]oxy-3-[6-[tert-butyl(diphenyl)silyl]oxyhexoxy]propoxy]heptadec-8-enoate

C59H88O6Si2 — CID 123900328

IUPACmethyl (Z)-17-[2-[tert-butyl(diphenyl)silyl]oxy-3-[6-[tert-butyl(diphenyl)silyl]oxyhexoxy]propoxy]heptadec-8-enoate
SMILESCOC(=O)CCCCCC/C=C\CCCCCCCCOCC(COCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C59H88O6Si2/c1-58(2,3)66(53-38-26-22-27-39-53,54-40-28-23-29-41-54)64-49-37-21-20-36-48-63-51-52(65-67(59(4,5)6,55-42-30-24-31-43-55)56-44-32-25-33-45-56)50-62-47-35-19-17-15-13-11-9-8-10-12-14-16-18-34-46-57(60)61-7/h8,10,22-33,38-45,52H,9,11-21,34-37,46-51H2,1-7H3/b10-8-
InChIKeyDZIYGTAAUGZGRC-NTMALXAHSA-N
MW949.52 g/mol
LogP12.90
Rot. Bonds34

About methyl (Z)-17-[2-[tert-butyl(diphenyl)silyl]oxy-3-[6-[tert-butyl(diphenyl)silyl]oxyhexoxy]propoxy]heptadec-8-enoate

methyl (Z)-17-[2-[tert-butyl(diphenyl)silyl]oxy-3-[6-[tert-butyl(diphenyl)silyl]oxyhexoxy]propoxy]heptadec-8-enoate (PubChem CID 123900328) has the molecular formula C59H88O6Si2 and a molecular weight of 949.52 g/mol. Its IUPAC name is methyl (Z)-17-[2-[tert-butyl(diphenyl)silyl]oxy-3-[6-[tert-butyl(diphenyl)silyl]oxyhexoxy]propoxy]heptadec-8-enoate.

Molecular Properties

Compound Namemethyl (Z)-17-[2-[tert-butyl(diphenyl)silyl]oxy-3-[6-[tert-butyl(diphenyl)silyl]oxyhexoxy]propoxy]heptadec-8-enoate
PubChem CID123900328
Molecular FormulaC59H88O6Si2
Molecular Weight949.52 g/mol
Exact Mass948.61
IUPAC Namemethyl (Z)-17-[2-[tert-butyl(diphenyl)silyl]oxy-3-[6-[tert-butyl(diphenyl)silyl]oxyhexoxy]propoxy]heptadec-8-enoate
SMILESCOC(=O)CCCCCC/C=C\CCCCCCCCOCC(COCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C59H88O6Si2/c1-58(2,3)66(53-38-26-22-27-39-53,54-40-28-23-29-41-54)64-49-37-21-20-36-48-63-51-52(65-67(59(4,5)6,55-42-30-24-31-43-55)56-44-32-25-33-45-56)50-62-47-35-19-17-15-13-11-9-8-10-12-14-16-18-34-46-57(60)61-7/h8,10,22-33,38-45,52H,9,11-21,34-37,46-51H2,1-7H3/b10-8-
InChIKeyDZIYGTAAUGZGRC-NTMALXAHSA-N
XLogP12.90
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.52
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl (Z)-17-[2-[tert-butyl(diphenyl)silyl]oxy-3-[6-[tert-butyl(diphenyl)silyl]oxyhexoxy]propoxy]heptadec-8-enoate?
The IUPAC name of methyl (Z)-17-[2-[tert-butyl(diphenyl)silyl]oxy-3-[6-[tert-butyl(diphenyl)silyl]oxyhexoxy]propoxy]heptadec-8-enoate (CID 123900328) is methyl (Z)-17-[2-[tert-butyl(diphenyl)silyl]oxy-3-[6-[tert-butyl(diphenyl)silyl]oxyhexoxy]propoxy]heptadec-8-enoate.
What is the SMILES notation for methyl (Z)-17-[2-[tert-butyl(diphenyl)silyl]oxy-3-[6-[tert-butyl(diphenyl)silyl]oxyhexoxy]propoxy]heptadec-8-enoate?
The canonical SMILES for methyl (Z)-17-[2-[tert-butyl(diphenyl)silyl]oxy-3-[6-[tert-butyl(diphenyl)silyl]oxyhexoxy]propoxy]heptadec-8-enoate is COC(=O)CCCCCC/C=C\CCCCCCCCOCC(COCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl (Z)-17-[2-[tert-butyl(diphenyl)silyl]oxy-3-[6-[tert-butyl(diphenyl)silyl]oxyhexoxy]propoxy]heptadec-8-enoate?
The InChIKey is DZIYGTAAUGZGRC-NTMALXAHSA-N. The full InChI is InChI=1S/C59H88O6Si2/c1-58(2,3)66(53-38-26-22-27-39-53,54-40-28-23-29-41-54)64-49-37-21-20-36-48-63-51-52(65-67(59(4,5)6,55-42-30-24-31-43-55)56-44-32-25-33-45-56)50-62-47-35-19-17-15-13-11-9-8-10-12-14-16-18-34-46-57(60)61-7/h8,10,22-33,38-45,52H,9,11-21,34-37,46-51H2,1-7H3/b10-8-.
What are the key properties of methyl (Z)-17-[2-[tert-butyl(diphenyl)silyl]oxy-3-[6-[tert-butyl(diphenyl)silyl]oxyhexoxy]propoxy]heptadec-8-enoate?
methyl (Z)-17-[2-[tert-butyl(diphenyl)silyl]oxy-3-[6-[tert-butyl(diphenyl)silyl]oxyhexoxy]propoxy]heptadec-8-enoate has a molecular weight of 949.52 g/mol, XLogP of 12.90, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-17-[2-[tert-butyl(diphenyl)silyl]oxy-3-[6-[tert-butyl(diphenyl)silyl]oxyhexoxy]propoxy]heptadec-8-enoate is sourced from PubChem (CID 123900328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).