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

C11H20O3Si — CID 11117822

IUPACmethyl 4-[tert-butyl(dimethyl)silyl]oxybut-2-ynoate
SMILESCOC(=O)C#CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C11H20O3Si/c1-11(2,3)15(5,6)14-9-7-8-10(12)13-4/h9H2,1-6H3
InChIKeyAZZKYIBYBIUUTC-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.18
Rot. Bonds2

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

methyl 4-[tert-butyl(dimethyl)silyl]oxybut-2-ynoate (PubChem CID 11117822) has the molecular formula C11H20O3Si and a molecular weight of 228.36 g/mol. Its IUPAC name is methyl 4-[tert-butyl(dimethyl)silyl]oxybut-2-ynoate.

Molecular Properties

Compound Namemethyl 4-[tert-butyl(dimethyl)silyl]oxybut-2-ynoate
PubChem CID11117822
Molecular FormulaC11H20O3Si
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Namemethyl 4-[tert-butyl(dimethyl)silyl]oxybut-2-ynoate
SMILESCOC(=O)C#CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C11H20O3Si/c1-11(2,3)15(5,6)14-9-7-8-10(12)13-4/h9H2,1-6H3
InChIKeyAZZKYIBYBIUUTC-UHFFFAOYSA-N
XLogP2.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.18
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'}

Analyze methyl 4-[tert-butyl(dimethyl)silyl]oxybut-2-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[tert-butyl(dimethyl)silyl]oxybut-2-ynoate?
The IUPAC name of methyl 4-[tert-butyl(dimethyl)silyl]oxybut-2-ynoate (CID 11117822) is methyl 4-[tert-butyl(dimethyl)silyl]oxybut-2-ynoate.
What is the SMILES notation for methyl 4-[tert-butyl(dimethyl)silyl]oxybut-2-ynoate?
The canonical SMILES for methyl 4-[tert-butyl(dimethyl)silyl]oxybut-2-ynoate is COC(=O)C#CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 4-[tert-butyl(dimethyl)silyl]oxybut-2-ynoate?
The InChIKey is AZZKYIBYBIUUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3Si/c1-11(2,3)15(5,6)14-9-7-8-10(12)13-4/h9H2,1-6H3.
What are the key properties of methyl 4-[tert-butyl(dimethyl)silyl]oxybut-2-ynoate?
methyl 4-[tert-butyl(dimethyl)silyl]oxybut-2-ynoate has a molecular weight of 228.36 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[tert-butyl(dimethyl)silyl]oxybut-2-ynoate is sourced from PubChem (CID 11117822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).