1-[2-(2-trimethylsilylethynyl)phenyl]hex-5-en-1-one

C17H22OSi — CID 10084519

IUPAC1-[2-(2-trimethylsilylethynyl)phenyl]hex-5-en-1-one
SMILESC=CCCCC(=O)c1ccccc1C#C[Si](C)(C)C
InChIInChI=1S/C17H22OSi/c1-5-6-7-12-17(18)16-11-9-8-10-15(16)13-14-19(2,3)4/h5,8-11H,1,6-7,12H2,2-4H3
InChIKeyXSBUXJKRPKPKRV-UHFFFAOYSA-N
MW270.45 g/mol
LogP4.45
Rot. Bonds5

About 1-[2-(2-trimethylsilylethynyl)phenyl]hex-5-en-1-one

1-[2-(2-trimethylsilylethynyl)phenyl]hex-5-en-1-one (PubChem CID 10084519) has the molecular formula C17H22OSi and a molecular weight of 270.45 g/mol. Its IUPAC name is 1-[2-(2-trimethylsilylethynyl)phenyl]hex-5-en-1-one.

Molecular Properties

Compound Name1-[2-(2-trimethylsilylethynyl)phenyl]hex-5-en-1-one
PubChem CID10084519
Molecular FormulaC17H22OSi
Molecular Weight270.45 g/mol
Exact Mass270.14
IUPAC Name1-[2-(2-trimethylsilylethynyl)phenyl]hex-5-en-1-one
SMILESC=CCCCC(=O)c1ccccc1C#C[Si](C)(C)C
InChIInChI=1S/C17H22OSi/c1-5-6-7-12-17(18)16-11-9-8-10-15(16)13-14-19(2,3)4/h5,8-11H,1,6-7,12H2,2-4H3
InChIKeyXSBUXJKRPKPKRV-UHFFFAOYSA-N
XLogP4.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.45
LogP ≤ 54.45
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-phenylethynyl)phenyl]hex-5-en-1-one
CID 10659945
1-(2-phenylphenyl)hex-5-en-1-one
CID 69047929
1-[2-[2-(methylamino)ethyl]phenyl]hex-5-en-1-one
CID 116613275
1-(2-chloro-3-methylphenyl)hex-5-en-1-one
CID 114974829
1-(2-methoxyphenyl)hept-6-en-1-one
CID 159355856
1-(2-aminophenyl)oct-7-en-1-one
CID 107008243
1-(2,3-dimethylphenyl)oct-7-en-1-one
CID 107011226
1-(2-hydroxyphenyl)pent-4-en-1-one
CID 15394978
1-[2-(2-aminoethyl)phenyl]oct-7-en-1-one
CID 107010889
6-phenyl-1-[2-(2-phenylethynyl)phenyl]hex-5-yn-1-one
CID 11163873
prop-2-enyl 2-(2-trimethylsilyloxyethynyl)benzoate
CID 153321032
1-pyrimidin-5-ylhex-5-en-1-one
CID 102923144

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-trimethylsilylethynyl)phenyl]hex-5-en-1-one?
The IUPAC name of 1-[2-(2-trimethylsilylethynyl)phenyl]hex-5-en-1-one (CID 10084519) is 1-[2-(2-trimethylsilylethynyl)phenyl]hex-5-en-1-one.
What is the SMILES notation for 1-[2-(2-trimethylsilylethynyl)phenyl]hex-5-en-1-one?
The canonical SMILES for 1-[2-(2-trimethylsilylethynyl)phenyl]hex-5-en-1-one is C=CCCCC(=O)c1ccccc1C#C[Si](C)(C)C.
What is the InChIKey of 1-[2-(2-trimethylsilylethynyl)phenyl]hex-5-en-1-one?
The InChIKey is XSBUXJKRPKPKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22OSi/c1-5-6-7-12-17(18)16-11-9-8-10-15(16)13-14-19(2,3)4/h5,8-11H,1,6-7,12H2,2-4H3.
What are the key properties of 1-[2-(2-trimethylsilylethynyl)phenyl]hex-5-en-1-one?
1-[2-(2-trimethylsilylethynyl)phenyl]hex-5-en-1-one has a molecular weight of 270.45 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-trimethylsilylethynyl)phenyl]hex-5-en-1-one is sourced from PubChem (CID 10084519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).