butyl 4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butanoate

C21H46O4Si2 — CID 156726769

IUPACbutyl 4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butanoate
SMILESCCCCOC(=O)CC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H46O4Si2/c1-12-13-14-23-19(22)15-18(16-24-26(8,9)20(2,3)4)17-25-27(10,11)21(5,6)7/h18H,12-17H2,1-11H3
InChIKeyHEXBKMIHNBHEFW-UHFFFAOYSA-N
MW418.77 g/mol
LogP6.38
Rot. Bonds11

About butyl 4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butanoate

butyl 4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butanoate (PubChem CID 156726769) has the molecular formula C21H46O4Si2 and a molecular weight of 418.77 g/mol. Its IUPAC name is butyl 4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butanoate.

Molecular Properties

Compound Namebutyl 4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butanoate
PubChem CID156726769
Molecular FormulaC21H46O4Si2
Molecular Weight418.77 g/mol
Exact Mass418.29
IUPAC Namebutyl 4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butanoate
SMILESCCCCOC(=O)CC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H46O4Si2/c1-12-13-14-23-19(22)15-18(16-24-26(8,9)20(2,3)4)17-25-27(10,11)21(5,6)7/h18H,12-17H2,1-11H3
InChIKeyHEXBKMIHNBHEFW-UHFFFAOYSA-N
XLogP6.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.77
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 butyl 4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butanoate?
The IUPAC name of butyl 4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butanoate (CID 156726769) is butyl 4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butanoate.
What is the SMILES notation for butyl 4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butanoate?
The canonical SMILES for butyl 4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butanoate is CCCCOC(=O)CC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of butyl 4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butanoate?
The InChIKey is HEXBKMIHNBHEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46O4Si2/c1-12-13-14-23-19(22)15-18(16-24-26(8,9)20(2,3)4)17-25-27(10,11)21(5,6)7/h18H,12-17H2,1-11H3.
What are the key properties of butyl 4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butanoate?
butyl 4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butanoate has a molecular weight of 418.77 g/mol, XLogP of 6.38, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butanoate is sourced from PubChem (CID 156726769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).