4-dimethylsilyl-4,6,6-trimethyl-5-oxohept-2-ynal

C12H20O2Si — CID 173319593

IUPAC4-dimethylsilyl-4,6,6-trimethyl-5-oxohept-2-ynal
SMILESC[SiH](C)C(C)(C#CC=O)C(=O)C(C)(C)C
InChIInChI=1S/C12H20O2Si/c1-11(2,3)10(14)12(4,15(5)6)8-7-9-13/h9,15H,1-6H3
InChIKeyJTHGWRPEGDBCHY-UHFFFAOYSA-N
MW224.38 g/mol
LogP2.05
Rot. Bonds2

About 4-dimethylsilyl-4,6,6-trimethyl-5-oxohept-2-ynal

4-dimethylsilyl-4,6,6-trimethyl-5-oxohept-2-ynal (PubChem CID 173319593) has the molecular formula C12H20O2Si and a molecular weight of 224.38 g/mol. Its IUPAC name is 4-dimethylsilyl-4,6,6-trimethyl-5-oxohept-2-ynal.

Molecular Properties

Compound Name4-dimethylsilyl-4,6,6-trimethyl-5-oxohept-2-ynal
PubChem CID173319593
Molecular FormulaC12H20O2Si
Molecular Weight224.38 g/mol
Exact Mass224.12
IUPAC Name4-dimethylsilyl-4,6,6-trimethyl-5-oxohept-2-ynal
SMILESC[SiH](C)C(C)(C#CC=O)C(=O)C(C)(C)C
InChIInChI=1S/C12H20O2Si/c1-11(2,3)10(14)12(4,15(5)6)8-7-9-13/h9,15H,1-6H3
InChIKeyJTHGWRPEGDBCHY-UHFFFAOYSA-N
XLogP2.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.38
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-dimethylsilyl-4,6,6-trimethyl-5-oxohept-2-ynal 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-dimethylsilyl-4,6,6-trimethyl-5-oxohept-2-ynal?
The IUPAC name of 4-dimethylsilyl-4,6,6-trimethyl-5-oxohept-2-ynal (CID 173319593) is 4-dimethylsilyl-4,6,6-trimethyl-5-oxohept-2-ynal.
What is the SMILES notation for 4-dimethylsilyl-4,6,6-trimethyl-5-oxohept-2-ynal?
The canonical SMILES for 4-dimethylsilyl-4,6,6-trimethyl-5-oxohept-2-ynal is C[SiH](C)C(C)(C#CC=O)C(=O)C(C)(C)C.
What is the InChIKey of 4-dimethylsilyl-4,6,6-trimethyl-5-oxohept-2-ynal?
The InChIKey is JTHGWRPEGDBCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2Si/c1-11(2,3)10(14)12(4,15(5)6)8-7-9-13/h9,15H,1-6H3.
What are the key properties of 4-dimethylsilyl-4,6,6-trimethyl-5-oxohept-2-ynal?
4-dimethylsilyl-4,6,6-trimethyl-5-oxohept-2-ynal has a molecular weight of 224.38 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dimethylsilyl-4,6,6-trimethyl-5-oxohept-2-ynal is sourced from PubChem (CID 173319593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).