2-[tert-butyl(dimethyl)silyl]oxyhex-4-yn-3-one

C12H22O2Si — CID 119031724

IUPAC2-[tert-butyl(dimethyl)silyl]oxyhex-4-yn-3-one
SMILESCC#CC(=O)C(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C12H22O2Si/c1-8-9-11(13)10(2)14-15(6,7)12(3,4)5/h10H,1-7H3
InChIKeyWHLAMDQNZQFMLM-UHFFFAOYSA-N
MW226.39 g/mol
LogP2.99
Rot. Bonds3

About 2-[tert-butyl(dimethyl)silyl]oxyhex-4-yn-3-one

2-[tert-butyl(dimethyl)silyl]oxyhex-4-yn-3-one (PubChem CID 119031724) has the molecular formula C12H22O2Si and a molecular weight of 226.39 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]oxyhex-4-yn-3-one.

Molecular Properties

Compound Name2-[tert-butyl(dimethyl)silyl]oxyhex-4-yn-3-one
PubChem CID119031724
Molecular FormulaC12H22O2Si
Molecular Weight226.39 g/mol
Exact Mass226.14
IUPAC Name2-[tert-butyl(dimethyl)silyl]oxyhex-4-yn-3-one
SMILESCC#CC(=O)C(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C12H22O2Si/c1-8-9-11(13)10(2)14-15(6,7)12(3,4)5/h10H,1-7H3
InChIKeyWHLAMDQNZQFMLM-UHFFFAOYSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': '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 2-[tert-butyl(dimethyl)silyl]oxyhex-4-yn-3-one?
The IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxyhex-4-yn-3-one (CID 119031724) is 2-[tert-butyl(dimethyl)silyl]oxyhex-4-yn-3-one.
What is the SMILES notation for 2-[tert-butyl(dimethyl)silyl]oxyhex-4-yn-3-one?
The canonical SMILES for 2-[tert-butyl(dimethyl)silyl]oxyhex-4-yn-3-one is CC#CC(=O)C(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[tert-butyl(dimethyl)silyl]oxyhex-4-yn-3-one?
The InChIKey is WHLAMDQNZQFMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2Si/c1-8-9-11(13)10(2)14-15(6,7)12(3,4)5/h10H,1-7H3.
What are the key properties of 2-[tert-butyl(dimethyl)silyl]oxyhex-4-yn-3-one?
2-[tert-butyl(dimethyl)silyl]oxyhex-4-yn-3-one has a molecular weight of 226.39 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(dimethyl)silyl]oxyhex-4-yn-3-one is sourced from PubChem (CID 119031724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).