2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7,8,8-tetradeuterioundec-4-yn-6-one

C23H46O3Si2 — CID 11430356

IUPAC2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7,8,8-tetradeuterioundec-4-yn-6-one
SMILES[2H]C([2H])(CC(C)O[Si](C)(C)C(C)(C)C)C([2H])([2H])C(=O)C#CCC(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H46O3Si2/c1-19(25-27(9,10)22(3,4)5)15-13-17-21(24)18-14-16-20(2)26-28(11,12)23(6,7)8/h19-20H,13,15-17H2,1-12H3/i13D2,17D2
InChIKeyZATIBXVCZISFGO-VYEBJOFOSA-N
MW430.81 g/mol
LogP6.94
Rot. Bonds9

About 2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7,8,8-tetradeuterioundec-4-yn-6-one

2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7,8,8-tetradeuterioundec-4-yn-6-one (PubChem CID 11430356) has the molecular formula C23H46O3Si2 and a molecular weight of 430.81 g/mol. Its IUPAC name is 2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7,8,8-tetradeuterioundec-4-yn-6-one.

Molecular Properties

Compound Name2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7,8,8-tetradeuterioundec-4-yn-6-one
PubChem CID11430356
Molecular FormulaC23H46O3Si2
Molecular Weight430.81 g/mol
Exact Mass430.32
IUPAC Name2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7,8,8-tetradeuterioundec-4-yn-6-one
SMILES[2H]C([2H])(CC(C)O[Si](C)(C)C(C)(C)C)C([2H])([2H])C(=O)C#CCC(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H46O3Si2/c1-19(25-27(9,10)22(3,4)5)15-13-17-21(24)18-14-16-20(2)26-28(11,12)23(6,7)8/h19-20H,13,15-17H2,1-12H3/i13D2,17D2
InChIKeyZATIBXVCZISFGO-VYEBJOFOSA-N
XLogP6.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.81
LogP ≤ 56.94
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

(6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-trimethylsilyloct-7-ynal
CID 25034379
(2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]tridecan-6-one
CID 11201973
2,10-Bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,5,5-tetradeuterioundecan-6-one
CID 11212707
(2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-7-yn-6-one
CID 11236388
(2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,5,5-tetradeuteriotridec-7-yn-6-one
CID 11340103
2,11-Bis[[tert-butyl(dimethyl)silyl]oxy]dodec-4-yn-6-one
CID 16116684
2,11-Bis[[tert-butyl(dimethyl)silyl]oxy]tridec-4-yn-6-one
CID 16116685
2,11-Bis[[tert-butyl(dimethyl)silyl]oxy]dodecan-6-one
CID 16116694
(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptan-2-one
CID 10977698
6-[Tert-butyl(dimethyl)silyl]oxyheptan-2-one
CID 85353265
(2S,10R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]undecan-6-one
CID 91458438
(8S)-8-[tert-butyl(dimethyl)silyl]oxynonan-4-one
CID 10333462

Frequently Asked Questions

What is the IUPAC name of 2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7,8,8-tetradeuterioundec-4-yn-6-one?
The IUPAC name of 2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7,8,8-tetradeuterioundec-4-yn-6-one (CID 11430356) is 2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7,8,8-tetradeuterioundec-4-yn-6-one.
What is the SMILES notation for 2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7,8,8-tetradeuterioundec-4-yn-6-one?
The canonical SMILES for 2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7,8,8-tetradeuterioundec-4-yn-6-one is [2H]C([2H])(CC(C)O[Si](C)(C)C(C)(C)C)C([2H])([2H])C(=O)C#CCC(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7,8,8-tetradeuterioundec-4-yn-6-one?
The InChIKey is ZATIBXVCZISFGO-VYEBJOFOSA-N. The full InChI is InChI=1S/C23H46O3Si2/c1-19(25-27(9,10)22(3,4)5)15-13-17-21(24)18-14-16-20(2)26-28(11,12)23(6,7)8/h19-20H,13,15-17H2,1-12H3/i13D2,17D2.
What are the key properties of 2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7,8,8-tetradeuterioundec-4-yn-6-one?
2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7,8,8-tetradeuterioundec-4-yn-6-one has a molecular weight of 430.81 g/mol, XLogP of 6.94, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7,8,8-tetradeuterioundec-4-yn-6-one is sourced from PubChem (CID 11430356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).