methyl 5-methyl-4-trimethylsilylcyclohexa-1,4-diene-1-carboxylate

C12H20O2Si — CID 10398730

IUPACmethyl 5-methyl-4-trimethylsilylcyclohexa-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=CCC([Si](C)(C)C)=C(C)C1
InChIInChI=1S/C12H20O2Si/c1-9-8-10(12(13)14-2)6-7-11(9)15(3,4)5/h6H,7-8H2,1-5H3
InChIKeyXHFDITKZOOQUOV-UHFFFAOYSA-N
MW224.38 g/mol
LogP3.07
Rot. Bonds2

About methyl 5-methyl-4-trimethylsilylcyclohexa-1,4-diene-1-carboxylate

methyl 5-methyl-4-trimethylsilylcyclohexa-1,4-diene-1-carboxylate (PubChem CID 10398730) has the molecular formula C12H20O2Si and a molecular weight of 224.38 g/mol. Its IUPAC name is methyl 5-methyl-4-trimethylsilylcyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-4-trimethylsilylcyclohexa-1,4-diene-1-carboxylate
PubChem CID10398730
Molecular FormulaC12H20O2Si
Molecular Weight224.38 g/mol
Exact Mass224.12
IUPAC Namemethyl 5-methyl-4-trimethylsilylcyclohexa-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=CCC([Si](C)(C)C)=C(C)C1
InChIInChI=1S/C12H20O2Si/c1-9-8-10(12(13)14-2)6-7-11(9)15(3,4)5/h6H,7-8H2,1-5H3
InChIKeyXHFDITKZOOQUOV-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 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 ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-trimethylsilylcyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of methyl 5-methyl-4-trimethylsilylcyclohexa-1,4-diene-1-carboxylate (CID 10398730) is methyl 5-methyl-4-trimethylsilylcyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for methyl 5-methyl-4-trimethylsilylcyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for methyl 5-methyl-4-trimethylsilylcyclohexa-1,4-diene-1-carboxylate is COC(=O)C1=CCC([Si](C)(C)C)=C(C)C1.
What is the InChIKey of methyl 5-methyl-4-trimethylsilylcyclohexa-1,4-diene-1-carboxylate?
The InChIKey is XHFDITKZOOQUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2Si/c1-9-8-10(12(13)14-2)6-7-11(9)15(3,4)5/h6H,7-8H2,1-5H3.
What are the key properties of methyl 5-methyl-4-trimethylsilylcyclohexa-1,4-diene-1-carboxylate?
methyl 5-methyl-4-trimethylsilylcyclohexa-1,4-diene-1-carboxylate has a molecular weight of 224.38 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-4-trimethylsilylcyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 10398730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).