4-trimethylsilylbut-3-yn-2-one

C7H12OSi — CID 2734664

IUPAC4-trimethylsilylbut-3-yn-2-one
SMILESCC(=O)C#C[Si](C)(C)C
InChIInChI=1S/C7H12OSi/c1-7(8)5-6-9(2,3)4/h1-4H3
InChIKeyNQEZDDPEJMKMOS-UHFFFAOYSA-N
MW140.26 g/mol
LogP1.46
Rot. Bonds

About 4-trimethylsilylbut-3-yn-2-one

4-trimethylsilylbut-3-yn-2-one (PubChem CID 2734664) has the molecular formula C7H12OSi and a molecular weight of 140.26 g/mol. Its IUPAC name is 4-trimethylsilylbut-3-yn-2-one.

Molecular Properties

Compound Name4-trimethylsilylbut-3-yn-2-one
PubChem CID2734664
Molecular FormulaC7H12OSi
Molecular Weight140.26 g/mol
Exact Mass140.07
IUPAC Name4-trimethylsilylbut-3-yn-2-one
SMILESCC(=O)C#C[Si](C)(C)C
InChIInChI=1S/C7H12OSi/c1-7(8)5-6-9(2,3)4/h1-4H3
InChIKeyNQEZDDPEJMKMOS-UHFFFAOYSA-N
XLogP1.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.26
LogP ≤ 51.46
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'}

Analyze 4-trimethylsilylbut-3-yn-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-trimethylsilylbut-3-yn-2-one?
The IUPAC name of 4-trimethylsilylbut-3-yn-2-one (CID 2734664) is 4-trimethylsilylbut-3-yn-2-one.
What is the SMILES notation for 4-trimethylsilylbut-3-yn-2-one?
The canonical SMILES for 4-trimethylsilylbut-3-yn-2-one is CC(=O)C#C[Si](C)(C)C.
What is the InChIKey of 4-trimethylsilylbut-3-yn-2-one?
The InChIKey is NQEZDDPEJMKMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OSi/c1-7(8)5-6-9(2,3)4/h1-4H3.
What are the key properties of 4-trimethylsilylbut-3-yn-2-one?
4-trimethylsilylbut-3-yn-2-one has a molecular weight of 140.26 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-trimethylsilylbut-3-yn-2-one is sourced from PubChem (CID 2734664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).