1-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-one

C10H18O2Si — CID 175038951

IUPAC1-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-one
SMILESC#CC(=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C10H18O2Si/c1-7-9(11)8-12-13(5,6)10(2,3)4/h1H,8H2,2-6H3
InChIKeyCYUXRJHWCRZSJU-UHFFFAOYSA-N
MW198.34 g/mol
LogP2.21
Rot. Bonds3

About 1-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-one

1-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-one (PubChem CID 175038951) has the molecular formula C10H18O2Si and a molecular weight of 198.34 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-one.

Molecular Properties

Compound Name1-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-one
PubChem CID175038951
Molecular FormulaC10H18O2Si
Molecular Weight198.34 g/mol
Exact Mass198.11
IUPAC Name1-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-one
SMILESC#CC(=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C10H18O2Si/c1-7-9(11)8-12-13(5,6)10(2,3)4/h1H,8H2,2-6H3
InChIKeyCYUXRJHWCRZSJU-UHFFFAOYSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.34
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', '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]oxybut-3-yn-2-one?
The IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-one (CID 175038951) is 1-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-one.
What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-one?
The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-one is C#CC(=O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-one?
The InChIKey is CYUXRJHWCRZSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2Si/c1-7-9(11)8-12-13(5,6)10(2,3)4/h1H,8H2,2-6H3.
What are the key properties of 1-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-one?
1-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-one has a molecular weight of 198.34 g/mol, XLogP of 2.21, 3 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]oxybut-3-yn-2-one is sourced from PubChem (CID 175038951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).