1-[tert-butyl(dimethyl)silyl]oxyundec-2-yn-4-one

C17H32O2Si — CID 88867921

IUPAC1-[tert-butyl(dimethyl)silyl]oxyundec-2-yn-4-one
SMILESCCCCCCCC(=O)C#CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O2Si/c1-7-8-9-10-11-13-16(18)14-12-15-19-20(5,6)17(2,3)4/h7-11,13,15H2,1-6H3
InChIKeyZRSDVKZVASVBLQ-UHFFFAOYSA-N
MW296.53 g/mol
LogP4.94
Rot. Bonds8

About 1-[tert-butyl(dimethyl)silyl]oxyundec-2-yn-4-one

1-[tert-butyl(dimethyl)silyl]oxyundec-2-yn-4-one (PubChem CID 88867921) has the molecular formula C17H32O2Si and a molecular weight of 296.53 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]oxyundec-2-yn-4-one.

Molecular Properties

Compound Name1-[tert-butyl(dimethyl)silyl]oxyundec-2-yn-4-one
PubChem CID88867921
Molecular FormulaC17H32O2Si
Molecular Weight296.53 g/mol
Exact Mass296.22
IUPAC Name1-[tert-butyl(dimethyl)silyl]oxyundec-2-yn-4-one
SMILESCCCCCCCC(=O)C#CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O2Si/c1-7-8-9-10-11-13-16(18)14-12-15-19-20(5,6)17(2,3)4/h7-11,13,15H2,1-6H3
InChIKeyZRSDVKZVASVBLQ-UHFFFAOYSA-N
XLogP4.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.53
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxyundec-2-yn-4-one?
The IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxyundec-2-yn-4-one (CID 88867921) is 1-[tert-butyl(dimethyl)silyl]oxyundec-2-yn-4-one.
What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]oxyundec-2-yn-4-one?
The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]oxyundec-2-yn-4-one is CCCCCCCC(=O)C#CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]oxyundec-2-yn-4-one?
The InChIKey is ZRSDVKZVASVBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2Si/c1-7-8-9-10-11-13-16(18)14-12-15-19-20(5,6)17(2,3)4/h7-11,13,15H2,1-6H3.
What are the key properties of 1-[tert-butyl(dimethyl)silyl]oxyundec-2-yn-4-one?
1-[tert-butyl(dimethyl)silyl]oxyundec-2-yn-4-one has a molecular weight of 296.53 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(dimethyl)silyl]oxyundec-2-yn-4-one is sourced from PubChem (CID 88867921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).