methyl 4-[tert-butyl(diphenyl)silyl]oxybut-2-ynoate

C21H24O3Si — CID 11523203

IUPACmethyl 4-[tert-butyl(diphenyl)silyl]oxybut-2-ynoate
SMILESCOC(=O)C#CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C21H24O3Si/c1-21(2,3)25(18-12-7-5-8-13-18,19-14-9-6-10-15-19)24-17-11-16-20(22)23-4/h5-10,12-15H,17H2,1-4H3
InChIKeyXNPNOISBYXSMEK-UHFFFAOYSA-N
MW352.51 g/mol
LogP2.74
Rot. Bonds4

About methyl 4-[tert-butyl(diphenyl)silyl]oxybut-2-ynoate

methyl 4-[tert-butyl(diphenyl)silyl]oxybut-2-ynoate (PubChem CID 11523203) has the molecular formula C21H24O3Si and a molecular weight of 352.51 g/mol. Its IUPAC name is methyl 4-[tert-butyl(diphenyl)silyl]oxybut-2-ynoate.

Molecular Properties

Compound Namemethyl 4-[tert-butyl(diphenyl)silyl]oxybut-2-ynoate
PubChem CID11523203
Molecular FormulaC21H24O3Si
Molecular Weight352.51 g/mol
Exact Mass352.15
IUPAC Namemethyl 4-[tert-butyl(diphenyl)silyl]oxybut-2-ynoate
SMILESCOC(=O)C#CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C21H24O3Si/c1-21(2,3)25(18-12-7-5-8-13-18,19-14-9-6-10-15-19)24-17-11-16-20(22)23-4/h5-10,12-15H,17H2,1-4H3
InChIKeyXNPNOISBYXSMEK-UHFFFAOYSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.51
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Diphenyldiethoxysilane
CID 75705
Silane, (1,1-dimethylethyl)diphenyl(2-propynyloxy)-
CID 610226
Silanediol, 1,1-diphenyl-, 1,1-diacetate
CID 75718
3-((Tert-butyldiphenylsilyl)oxy)propanoic acid
CID 12105094
Ethyl (diphenylmethylsilyl)acetate
CID 268027
Dibutoxy(diphenyl)silane
CID 13637536
Diphenyl-dipropoxy-silane
CID 14324871
Ethyl 3-[fluoro(diphenyl)silyl]propanoate
CID 14984229
tert-Butyl(3-butynyloxy)diphenylsilane
CID 613593
t-Butylpent-4-ynyloxy diphenyl silane
CID 5461495
Propanal, 3-[[(1,1-dimethylethyl)diphenylsilyl]oxy]-
CID 9995679
2-((Tert-butyldiphenylsilyl)oxy)acetaldehyde
CID 10040359

Frequently Asked Questions

What is the IUPAC name of methyl 4-[tert-butyl(diphenyl)silyl]oxybut-2-ynoate?
The IUPAC name of methyl 4-[tert-butyl(diphenyl)silyl]oxybut-2-ynoate (CID 11523203) is methyl 4-[tert-butyl(diphenyl)silyl]oxybut-2-ynoate.
What is the SMILES notation for methyl 4-[tert-butyl(diphenyl)silyl]oxybut-2-ynoate?
The canonical SMILES for methyl 4-[tert-butyl(diphenyl)silyl]oxybut-2-ynoate is COC(=O)C#CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl 4-[tert-butyl(diphenyl)silyl]oxybut-2-ynoate?
The InChIKey is XNPNOISBYXSMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3Si/c1-21(2,3)25(18-12-7-5-8-13-18,19-14-9-6-10-15-19)24-17-11-16-20(22)23-4/h5-10,12-15H,17H2,1-4H3.
What are the key properties of methyl 4-[tert-butyl(diphenyl)silyl]oxybut-2-ynoate?
methyl 4-[tert-butyl(diphenyl)silyl]oxybut-2-ynoate has a molecular weight of 352.51 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[tert-butyl(diphenyl)silyl]oxybut-2-ynoate is sourced from PubChem (CID 11523203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).