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

C18H34OSi — CID 102442354

IUPAC1-[tert-butyl(dimethyl)silyl]dodec-1-yn-3-one
SMILESCCCCCCCCCC(=O)C#C[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34OSi/c1-7-8-9-10-11-12-13-14-17(19)15-16-20(5,6)18(2,3)4/h7-14H2,1-6H3
InChIKeyKWTBJXICJYKUOV-UHFFFAOYSA-N
MW294.55 g/mol
LogP5.75
Rot. Bonds8

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

1-[tert-butyl(dimethyl)silyl]dodec-1-yn-3-one (PubChem CID 102442354) has the molecular formula C18H34OSi and a molecular weight of 294.55 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]dodec-1-yn-3-one.

Molecular Properties

Compound Name1-[tert-butyl(dimethyl)silyl]dodec-1-yn-3-one
PubChem CID102442354
Molecular FormulaC18H34OSi
Molecular Weight294.55 g/mol
Exact Mass294.24
IUPAC Name1-[tert-butyl(dimethyl)silyl]dodec-1-yn-3-one
SMILESCCCCCCCCCC(=O)C#C[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34OSi/c1-7-8-9-10-11-12-13-14-17(19)15-16-20(5,6)18(2,3)4/h7-14H2,1-6H3
InChIKeyKWTBJXICJYKUOV-UHFFFAOYSA-N
XLogP5.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.55
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(Trimethylsilyl)-1-octyn-3-one
CID 10954493
1-(Trimethylsilyl)undec-1-yn-3-one
CID 14798469
1-[Tert-butyl(dimethyl)silyl]oxyundec-2-yn-4-one
CID 88867921
1-Trimethylsilyldec-1-yn-3-one
CID 11746290
1-Tri(propan-2-yl)silyloct-1-yn-3-one
CID 11832837
8-Trimethylsilyltetradecan-7-one
CID 12524696
3-[3-Tri(propan-2-yl)silylprop-2-ynyl]cyclohexan-1-one
CID 12885229
7-(Trimethylsilyl)dodecan-6-one
CID 13048500
1-Tri(propan-2-yl)silylnon-1-yn-3-one
CID 85790402
1-Trimethylsilyldodec-1-yn-3-one
CID 102442356
1-Cyclohexyl-3-(triisopropylsilyl)prop-2-yn-1-one
CID 122380975
(3S)-3-methyl-1-tri(propan-2-yl)silyldec-1-yn-5-one
CID 135000549

Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(dimethyl)silyl]dodec-1-yn-3-one?
The IUPAC name of 1-[tert-butyl(dimethyl)silyl]dodec-1-yn-3-one (CID 102442354) is 1-[tert-butyl(dimethyl)silyl]dodec-1-yn-3-one.
What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]dodec-1-yn-3-one?
The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]dodec-1-yn-3-one is CCCCCCCCCC(=O)C#C[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]dodec-1-yn-3-one?
The InChIKey is KWTBJXICJYKUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34OSi/c1-7-8-9-10-11-12-13-14-17(19)15-16-20(5,6)18(2,3)4/h7-14H2,1-6H3.
What are the key properties of 1-[tert-butyl(dimethyl)silyl]dodec-1-yn-3-one?
1-[tert-butyl(dimethyl)silyl]dodec-1-yn-3-one has a molecular weight of 294.55 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(dimethyl)silyl]dodec-1-yn-3-one is sourced from PubChem (CID 102442354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).