methyl 30-[tert-butyl(diphenyl)silyl]oxytriacontanoate

C47H80O3Si — CID 14827191

IUPACmethyl 30-[tert-butyl(diphenyl)silyl]oxytriacontanoate
SMILESCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C47H80O3Si/c1-47(2,3)51(44-38-32-30-33-39-44,45-40-34-31-35-41-45)50-43-37-29-27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-36-42-46(48)49-4/h30-35,38-41H,5-29,36-37,42-43H2,1-4H3
InChIKeyPWZLRVORCVOTRG-UHFFFAOYSA-N
MW721.24 g/mol
LogP13.66
Rot. Bonds33

About methyl 30-[tert-butyl(diphenyl)silyl]oxytriacontanoate

methyl 30-[tert-butyl(diphenyl)silyl]oxytriacontanoate (PubChem CID 14827191) has the molecular formula C47H80O3Si and a molecular weight of 721.24 g/mol. Its IUPAC name is methyl 30-[tert-butyl(diphenyl)silyl]oxytriacontanoate.

Molecular Properties

Compound Namemethyl 30-[tert-butyl(diphenyl)silyl]oxytriacontanoate
PubChem CID14827191
Molecular FormulaC47H80O3Si
Molecular Weight721.24 g/mol
Exact Mass720.59
IUPAC Namemethyl 30-[tert-butyl(diphenyl)silyl]oxytriacontanoate
SMILESCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C47H80O3Si/c1-47(2,3)51(44-38-32-30-33-39-44,45-40-34-31-35-41-45)50-43-37-29-27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-36-42-46(48)49-4/h30-35,38-41H,5-29,36-37,42-43H2,1-4H3
InChIKeyPWZLRVORCVOTRG-UHFFFAOYSA-N
XLogP13.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.24
LogP ≤ 513.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 30-[tert-butyl(diphenyl)silyl]oxytriacontanoate?
The IUPAC name of methyl 30-[tert-butyl(diphenyl)silyl]oxytriacontanoate (CID 14827191) is methyl 30-[tert-butyl(diphenyl)silyl]oxytriacontanoate.
What is the SMILES notation for methyl 30-[tert-butyl(diphenyl)silyl]oxytriacontanoate?
The canonical SMILES for methyl 30-[tert-butyl(diphenyl)silyl]oxytriacontanoate is COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl 30-[tert-butyl(diphenyl)silyl]oxytriacontanoate?
The InChIKey is PWZLRVORCVOTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H80O3Si/c1-47(2,3)51(44-38-32-30-33-39-44,45-40-34-31-35-41-45)50-43-37-29-27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-36-42-46(48)49-4/h30-35,38-41H,5-29,36-37,42-43H2,1-4H3.
What are the key properties of methyl 30-[tert-butyl(diphenyl)silyl]oxytriacontanoate?
methyl 30-[tert-butyl(diphenyl)silyl]oxytriacontanoate has a molecular weight of 721.24 g/mol, XLogP of 13.66, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 30-[tert-butyl(diphenyl)silyl]oxytriacontanoate is sourced from PubChem (CID 14827191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).