1,9-bis[[tert-butyl(dimethyl)silyl]oxy]non-4-yn-3-one

C21H42O3Si2 — CID 11452321

IUPAC1,9-bis[[tert-butyl(dimethyl)silyl]oxy]non-4-yn-3-one
SMILESCC(C)(C)[Si](C)(C)OCCCCC#CC(=O)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O3Si2/c1-20(2,3)25(7,8)23-17-14-12-11-13-15-19(22)16-18-24-26(9,10)21(4,5)6/h11-12,14,16-18H2,1-10H3
InChIKeyCWLUECYXHVAJSS-UHFFFAOYSA-N
MW398.74 g/mol
LogP6.16
Rot. Bonds9

About 1,9-bis[[tert-butyl(dimethyl)silyl]oxy]non-4-yn-3-one

1,9-bis[[tert-butyl(dimethyl)silyl]oxy]non-4-yn-3-one (PubChem CID 11452321) has the molecular formula C21H42O3Si2 and a molecular weight of 398.74 g/mol. Its IUPAC name is 1,9-bis[[tert-butyl(dimethyl)silyl]oxy]non-4-yn-3-one.

Molecular Properties

Compound Name1,9-bis[[tert-butyl(dimethyl)silyl]oxy]non-4-yn-3-one
PubChem CID11452321
Molecular FormulaC21H42O3Si2
Molecular Weight398.74 g/mol
Exact Mass398.27
IUPAC Name1,9-bis[[tert-butyl(dimethyl)silyl]oxy]non-4-yn-3-one
SMILESCC(C)(C)[Si](C)(C)OCCCCC#CC(=O)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O3Si2/c1-20(2,3)25(7,8)23-17-14-12-11-13-15-19(22)16-18-24-26(9,10)21(4,5)6/h11-12,14,16-18H2,1-10H3
InChIKeyCWLUECYXHVAJSS-UHFFFAOYSA-N
XLogP6.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.74
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

(2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one
CID 11339911
1,8-Bis[[tert-butyl(dimethyl)silyl]oxy]oct-4-yn-3-one
CID 12040186
CID 134880709
CID 134880709
5-[Tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylpent-1-yn-3-one
CID 138968520
6-[Tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylhex-1-yn-3-one
CID 146161882
(2S)-2,11-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one
CID 16116371
1,5-Bis(triethylsilyloxy)pentan-3-one
CID 18622805
1,5-Bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-3-pentanone
CID 86673008
1,16-Bis[[tert-butyl(dimethyl)silyl]oxy]hexadeca-3,5,10,12-tetrayn-7-one
CID 89717141
1,16-Bis[[tert-butyl(dimethyl)silyl]oxy]hexadeca-4,6,11,13-tetrayn-8-one
CID 89717142
5-((Tert-butyldimethylsilyl)oxy)pent-1-yn-3-one
CID 123715488
(2R,8R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-8-methyl-8-triethylsilyloxydec-5-yn-4-one
CID 10530836

Frequently Asked Questions

What is the IUPAC name of 1,9-bis[[tert-butyl(dimethyl)silyl]oxy]non-4-yn-3-one?
The IUPAC name of 1,9-bis[[tert-butyl(dimethyl)silyl]oxy]non-4-yn-3-one (CID 11452321) is 1,9-bis[[tert-butyl(dimethyl)silyl]oxy]non-4-yn-3-one.
What is the SMILES notation for 1,9-bis[[tert-butyl(dimethyl)silyl]oxy]non-4-yn-3-one?
The canonical SMILES for 1,9-bis[[tert-butyl(dimethyl)silyl]oxy]non-4-yn-3-one is CC(C)(C)[Si](C)(C)OCCCCC#CC(=O)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1,9-bis[[tert-butyl(dimethyl)silyl]oxy]non-4-yn-3-one?
The InChIKey is CWLUECYXHVAJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3Si2/c1-20(2,3)25(7,8)23-17-14-12-11-13-15-19(22)16-18-24-26(9,10)21(4,5)6/h11-12,14,16-18H2,1-10H3.
What are the key properties of 1,9-bis[[tert-butyl(dimethyl)silyl]oxy]non-4-yn-3-one?
1,9-bis[[tert-butyl(dimethyl)silyl]oxy]non-4-yn-3-one has a molecular weight of 398.74 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-bis[[tert-butyl(dimethyl)silyl]oxy]non-4-yn-3-one is sourced from PubChem (CID 11452321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).