1-[tert-butyl(dimethyl)silyl]but-2-ynyl acetate

C12H22O2Si — CID 24776748

IUPAC1-[tert-butyl(dimethyl)silyl]but-2-ynyl acetate
SMILESCC#CC(OC(C)=O)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C12H22O2Si/c1-8-9-11(14-10(2)13)15(6,7)12(3,4)5/h11H,1-7H3
InChIKeyPJQCOWODFMEHMP-UHFFFAOYSA-N
MW226.39 g/mol
LogP2.99
Rot. Bonds2

About 1-[tert-butyl(dimethyl)silyl]but-2-ynyl acetate

1-[tert-butyl(dimethyl)silyl]but-2-ynyl acetate (PubChem CID 24776748) has the molecular formula C12H22O2Si and a molecular weight of 226.39 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]but-2-ynyl acetate.

Molecular Properties

Compound Name1-[tert-butyl(dimethyl)silyl]but-2-ynyl acetate
PubChem CID24776748
Molecular FormulaC12H22O2Si
Molecular Weight226.39 g/mol
Exact Mass226.14
IUPAC Name1-[tert-butyl(dimethyl)silyl]but-2-ynyl acetate
SMILESCC#CC(OC(C)=O)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C12H22O2Si/c1-8-9-11(14-10(2)13)15(6,7)12(3,4)5/h11H,1-7H3
InChIKeyPJQCOWODFMEHMP-UHFFFAOYSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(dimethyl)silyl]but-2-ynyl acetate?
The IUPAC name of 1-[tert-butyl(dimethyl)silyl]but-2-ynyl acetate (CID 24776748) is 1-[tert-butyl(dimethyl)silyl]but-2-ynyl acetate.
What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]but-2-ynyl acetate?
The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]but-2-ynyl acetate is CC#CC(OC(C)=O)[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]but-2-ynyl acetate?
The InChIKey is PJQCOWODFMEHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2Si/c1-8-9-11(14-10(2)13)15(6,7)12(3,4)5/h11H,1-7H3.
What are the key properties of 1-[tert-butyl(dimethyl)silyl]but-2-ynyl acetate?
1-[tert-butyl(dimethyl)silyl]but-2-ynyl acetate has a molecular weight of 226.39 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(dimethyl)silyl]but-2-ynyl acetate is sourced from PubChem (CID 24776748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).