4-butyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one

C15H26OSi — CID 58388205

IUPAC4-butyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one
SMILESCCCCC1(C#C[Si](C)(C)C)CCC(=O)CC1
InChIInChI=1S/C15H26OSi/c1-5-6-9-15(12-13-17(2,3)4)10-7-14(16)8-11-15/h5-11H2,1-4H3
InChIKeyXSXFMMDVDRBLHR-UHFFFAOYSA-N
MW250.46 g/mol
LogP4.19
Rot. Bonds3

About 4-butyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one

4-butyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one (PubChem CID 58388205) has the molecular formula C15H26OSi and a molecular weight of 250.46 g/mol. Its IUPAC name is 4-butyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-butyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one
PubChem CID58388205
Molecular FormulaC15H26OSi
Molecular Weight250.46 g/mol
Exact Mass250.18
IUPAC Name4-butyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one
SMILESCCCCC1(C#C[Si](C)(C)C)CCC(=O)CC1
InChIInChI=1S/C15H26OSi/c1-5-6-9-15(12-13-17(2,3)4)10-7-14(16)8-11-15/h5-11H2,1-4H3
InChIKeyXSXFMMDVDRBLHR-UHFFFAOYSA-N
XLogP4.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one?
The IUPAC name of 4-butyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one (CID 58388205) is 4-butyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one.
What is the SMILES notation for 4-butyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one?
The canonical SMILES for 4-butyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one is CCCCC1(C#C[Si](C)(C)C)CCC(=O)CC1.
What is the InChIKey of 4-butyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one?
The InChIKey is XSXFMMDVDRBLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26OSi/c1-5-6-9-15(12-13-17(2,3)4)10-7-14(16)8-11-15/h5-11H2,1-4H3.
What are the key properties of 4-butyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one?
4-butyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one has a molecular weight of 250.46 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one is sourced from PubChem (CID 58388205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).