tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]butanoate

C30H44O3Si — CID 21082811

IUPACtert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]butanoate
SMILESCC(C)(C)OC(=O)CCCC1CCCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C30H44O3Si/c1-29(2,3)32-28(31)22-14-16-24-15-13-17-25(23-24)33-34(30(4,5)6,26-18-9-7-10-19-26)27-20-11-8-12-21-27/h7-12,18-21,24-25H,13-17,22-23H2,1-6H3
InChIKeyUAAIEWSIARLHPR-UHFFFAOYSA-N
MW480.77 g/mol
LogP6.63
Rot. Bonds8

About tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]butanoate

tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]butanoate (PubChem CID 21082811) has the molecular formula C30H44O3Si and a molecular weight of 480.77 g/mol. Its IUPAC name is tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]butanoate
PubChem CID21082811
Molecular FormulaC30H44O3Si
Molecular Weight480.77 g/mol
Exact Mass480.31
IUPAC Nametert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]butanoate
SMILESCC(C)(C)OC(=O)CCCC1CCCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C30H44O3Si/c1-29(2,3)32-28(31)22-14-16-24-15-13-17-25(23-24)33-34(30(4,5)6,26-18-9-7-10-19-26)27-20-11-8-12-21-27/h7-12,18-21,24-25H,13-17,22-23H2,1-6H3
InChIKeyUAAIEWSIARLHPR-UHFFFAOYSA-N
XLogP6.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.77
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]butanoate?
The IUPAC name of tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]butanoate (CID 21082811) is tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]butanoate.
What is the SMILES notation for tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]butanoate?
The canonical SMILES for tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]butanoate is CC(C)(C)OC(=O)CCCC1CCCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1.
What is the InChIKey of tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]butanoate?
The InChIKey is UAAIEWSIARLHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O3Si/c1-29(2,3)32-28(31)22-14-16-24-15-13-17-25(23-24)33-34(30(4,5)6,26-18-9-7-10-19-26)27-20-11-8-12-21-27/h7-12,18-21,24-25H,13-17,22-23H2,1-6H3.
What are the key properties of tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]butanoate?
tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]butanoate has a molecular weight of 480.77 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]butanoate is sourced from PubChem (CID 21082811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).