methyl (2S)-2-[tert-butyl(diphenyl)silyl]oxyhexadecanoate

C33H52O3Si — CID 91533261

IUPACmethyl (2S)-2-[tert-butyl(diphenyl)silyl]oxyhexadecanoate
SMILESCCCCCCCCCCCCCC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC
InChIInChI=1S/C33H52O3Si/c1-6-7-8-9-10-11-12-13-14-15-16-23-28-31(32(34)35-5)36-37(33(2,3)4,29-24-19-17-20-25-29)30-26-21-18-22-27-30/h17-22,24-27,31H,6-16,23,28H2,1-5H3/t31-/m0/s1
InChIKeyTVQFZUJCLMXHHY-HKBQPEDESA-N
MW524.86 g/mol
LogP8.20
Rot. Bonds18

About methyl (2S)-2-[tert-butyl(diphenyl)silyl]oxyhexadecanoate

methyl (2S)-2-[tert-butyl(diphenyl)silyl]oxyhexadecanoate (PubChem CID 91533261) has the molecular formula C33H52O3Si and a molecular weight of 524.86 g/mol. Its IUPAC name is methyl (2S)-2-[tert-butyl(diphenyl)silyl]oxyhexadecanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[tert-butyl(diphenyl)silyl]oxyhexadecanoate
PubChem CID91533261
Molecular FormulaC33H52O3Si
Molecular Weight524.86 g/mol
Exact Mass524.37
IUPAC Namemethyl (2S)-2-[tert-butyl(diphenyl)silyl]oxyhexadecanoate
SMILESCCCCCCCCCCCCCC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC
InChIInChI=1S/C33H52O3Si/c1-6-7-8-9-10-11-12-13-14-15-16-23-28-31(32(34)35-5)36-37(33(2,3)4,29-24-19-17-20-25-29)30-26-21-18-22-27-30/h17-22,24-27,31H,6-16,23,28H2,1-5H3/t31-/m0/s1
InChIKeyTVQFZUJCLMXHHY-HKBQPEDESA-N
XLogP8.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.86
LogP ≤ 58.20
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 (2S)-2-[tert-butyl(diphenyl)silyl]oxyhexadecanoate?
The IUPAC name of methyl (2S)-2-[tert-butyl(diphenyl)silyl]oxyhexadecanoate (CID 91533261) is methyl (2S)-2-[tert-butyl(diphenyl)silyl]oxyhexadecanoate.
What is the SMILES notation for methyl (2S)-2-[tert-butyl(diphenyl)silyl]oxyhexadecanoate?
The canonical SMILES for methyl (2S)-2-[tert-butyl(diphenyl)silyl]oxyhexadecanoate is CCCCCCCCCCCCCC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[tert-butyl(diphenyl)silyl]oxyhexadecanoate?
The InChIKey is TVQFZUJCLMXHHY-HKBQPEDESA-N. The full InChI is InChI=1S/C33H52O3Si/c1-6-7-8-9-10-11-12-13-14-15-16-23-28-31(32(34)35-5)36-37(33(2,3)4,29-24-19-17-20-25-29)30-26-21-18-22-27-30/h17-22,24-27,31H,6-16,23,28H2,1-5H3/t31-/m0/s1.
What are the key properties of methyl (2S)-2-[tert-butyl(diphenyl)silyl]oxyhexadecanoate?
methyl (2S)-2-[tert-butyl(diphenyl)silyl]oxyhexadecanoate has a molecular weight of 524.86 g/mol, XLogP of 8.20, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[tert-butyl(diphenyl)silyl]oxyhexadecanoate is sourced from PubChem (CID 91533261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).