4-trimethylsilylbut-3-ynyl benzoate

C14H18O2Si — CID 15214161

IUPAC4-trimethylsilylbut-3-ynyl benzoate
SMILESC[Si](C)(C)C#CCCOC(=O)c1ccccc1
InChIInChI=1S/C14H18O2Si/c1-17(2,3)12-8-7-11-16-14(15)13-9-5-4-6-10-13/h4-6,9-10H,7,11H2,1-3H3
InChIKeyYDYJRXNEFYMBNC-UHFFFAOYSA-N
MW246.38 g/mol
LogP3.11
Rot. Bonds3

About 4-trimethylsilylbut-3-ynyl benzoate

4-trimethylsilylbut-3-ynyl benzoate (PubChem CID 15214161) has the molecular formula C14H18O2Si and a molecular weight of 246.38 g/mol. Its IUPAC name is 4-trimethylsilylbut-3-ynyl benzoate.

Molecular Properties

Compound Name4-trimethylsilylbut-3-ynyl benzoate
PubChem CID15214161
Molecular FormulaC14H18O2Si
Molecular Weight246.38 g/mol
Exact Mass246.11
IUPAC Name4-trimethylsilylbut-3-ynyl benzoate
SMILESC[Si](C)(C)C#CCCOC(=O)c1ccccc1
InChIInChI=1S/C14H18O2Si/c1-17(2,3)12-8-7-11-16-14(15)13-9-5-4-6-10-13/h4-6,9-10H,7,11H2,1-3H3
InChIKeyYDYJRXNEFYMBNC-UHFFFAOYSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.11
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-trimethylsilylbut-3-ynyl 4-chlorobenzoate
CID 122394187
2-trimethylsilylethynyl benzoate
CID 22376413
2-benzoyloxyethyl benzoate;ethene
CID 67969171
[(E)-5-hydroxy-8-trimethylsilyloct-2-en-7-ynyl] benzoate
CID 154031905
azane;2-methoxyethyl benzoate
CID 174560204
3-[difluoro(methyl)silyl]propyl benzoate
CID 174136195
6-methylhept-4-ynyl benzoate
CID 123596224
3-oxobutyl benzoate
CID 10899468
(111C)butyl benzoate
CID 11994383
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
3-benzoyloxypropanoic acid
CID 21263483
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002

Frequently Asked Questions

What is the IUPAC name of 4-trimethylsilylbut-3-ynyl benzoate?
The IUPAC name of 4-trimethylsilylbut-3-ynyl benzoate (CID 15214161) is 4-trimethylsilylbut-3-ynyl benzoate.
What is the SMILES notation for 4-trimethylsilylbut-3-ynyl benzoate?
The canonical SMILES for 4-trimethylsilylbut-3-ynyl benzoate is C[Si](C)(C)C#CCCOC(=O)c1ccccc1.
What is the InChIKey of 4-trimethylsilylbut-3-ynyl benzoate?
The InChIKey is YDYJRXNEFYMBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2Si/c1-17(2,3)12-8-7-11-16-14(15)13-9-5-4-6-10-13/h4-6,9-10H,7,11H2,1-3H3.
What are the key properties of 4-trimethylsilylbut-3-ynyl benzoate?
4-trimethylsilylbut-3-ynyl benzoate has a molecular weight of 246.38 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-trimethylsilylbut-3-ynyl benzoate is sourced from PubChem (CID 15214161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).