4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-1-yn-3-one

C18H36O3Si2 — CID 102020463

IUPAC4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-1-yn-3-one
SMILESC#CC(=O)C(CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O3Si2/c1-12-15(19)16(21-23(10,11)18(5,6)7)13-14-20-22(8,9)17(2,3)4/h1,16H,13-14H2,2-11H3
InChIKeyXFWDBLHTCKYCBP-UHFFFAOYSA-N
MW356.66 g/mol
LogP4.99
Rot. Bonds7

About 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-1-yn-3-one

4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-1-yn-3-one (PubChem CID 102020463) has the molecular formula C18H36O3Si2 and a molecular weight of 356.66 g/mol. Its IUPAC name is 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-1-yn-3-one.

Molecular Properties

Compound Name4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-1-yn-3-one
PubChem CID102020463
Molecular FormulaC18H36O3Si2
Molecular Weight356.66 g/mol
Exact Mass356.22
IUPAC Name4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-1-yn-3-one
SMILESC#CC(=O)C(CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O3Si2/c1-12-15(19)16(21-23(10,11)18(5,6)7)13-14-20-22(8,9)17(2,3)4/h1,16H,13-14H2,2-11H3
InChIKeyXFWDBLHTCKYCBP-UHFFFAOYSA-N
XLogP4.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.66
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

(S)-3,5-di-(tert-butyldimethylsilyloxy)-pentan-2-one
CID 11782967
3,5-Bis[[tert-butyl(dimethyl)silyl]oxy]pentan-2-one
CID 22244475
(3S)-3,5-bis[[tert-butyl(diethyl)silyl]oxy]pentan-2-one
CID 87954170
(2R,5R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-yn-3-one
CID 10893997
5,11-Bis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilylundeca-1,7-diyn-6-one
CID 11990076
(2S)-2-[tert-butyl(dimethyl)silyl]oxyundec-6-yn-3-one
CID 122228874

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-1-yn-3-one?
The IUPAC name of 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-1-yn-3-one (CID 102020463) is 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-1-yn-3-one.
What is the SMILES notation for 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-1-yn-3-one?
The canonical SMILES for 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-1-yn-3-one is C#CC(=O)C(CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-1-yn-3-one?
The InChIKey is XFWDBLHTCKYCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3Si2/c1-12-15(19)16(21-23(10,11)18(5,6)7)13-14-20-22(8,9)17(2,3)4/h1,16H,13-14H2,2-11H3.
What are the key properties of 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-1-yn-3-one?
4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-1-yn-3-one has a molecular weight of 356.66 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-1-yn-3-one is sourced from PubChem (CID 102020463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).