methyl 3-methyl-4-(2-oxo-1-triethylsilylpropyl)benzoate

C18H28O3Si — CID 174648144

IUPACmethyl 3-methyl-4-(2-oxo-1-triethylsilylpropyl)benzoate
SMILESCC[Si](CC)(CC)C(C(C)=O)c1ccc(C(=O)OC)cc1C
InChIInChI=1S/C18H28O3Si/c1-7-22(8-2,9-3)17(14(5)19)16-11-10-15(12-13(16)4)18(20)21-6/h10-12,17H,7-9H2,1-6H3
InChIKeyVVCDOMCZAUJMTJ-UHFFFAOYSA-N
MW320.51 g/mol
LogP4.50
Rot. Bonds7

About methyl 3-methyl-4-(2-oxo-1-triethylsilylpropyl)benzoate

methyl 3-methyl-4-(2-oxo-1-triethylsilylpropyl)benzoate (PubChem CID 174648144) has the molecular formula C18H28O3Si and a molecular weight of 320.51 g/mol. Its IUPAC name is methyl 3-methyl-4-(2-oxo-1-triethylsilylpropyl)benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-(2-oxo-1-triethylsilylpropyl)benzoate
PubChem CID174648144
Molecular FormulaC18H28O3Si
Molecular Weight320.51 g/mol
Exact Mass320.18
IUPAC Namemethyl 3-methyl-4-(2-oxo-1-triethylsilylpropyl)benzoate
SMILESCC[Si](CC)(CC)C(C(C)=O)c1ccc(C(=O)OC)cc1C
InChIInChI=1S/C18H28O3Si/c1-7-22(8-2,9-3)17(14(5)19)16-11-10-15(12-13(16)4)18(20)21-6/h10-12,17H,7-9H2,1-6H3
InChIKeyVVCDOMCZAUJMTJ-UHFFFAOYSA-N
XLogP4.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.51
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-methyl-4-(2-oxo-1-triethylsilylpropyl)benzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 4-butan-2-yl-3-methylbenzoate
CID 164538422
methyl 4-[(1R)-1-hydroxybutyl]-3-methylbenzoate
CID 129406914
methyl 4-(1-iodoethyl)-3-methylbenzoate
CID 167035642
methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methylbenzoate
CID 171866670
methyl 4-hydroxy-3-methylbenzoate;propane
CID 145380615
methyl 4-(2-ethylbutanoyl)-3-methylbenzoate
CID 146011231
methyl 4-(ethylamino)-3-methylbenzoate
CID 43730612
methyl 3-methyl-4-(2-triethylsilylethynyl)benzoate
CID 66875322
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-methylbenzoate
CID 171866667
methyl 4-(2,2-dichloroacetyl)-3-methylbenzoate
CID 146011211
methyl 3-methyl-4-propan-2-yloxybenzoate
CID 58439062

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-(2-oxo-1-triethylsilylpropyl)benzoate?
The IUPAC name of methyl 3-methyl-4-(2-oxo-1-triethylsilylpropyl)benzoate (CID 174648144) is methyl 3-methyl-4-(2-oxo-1-triethylsilylpropyl)benzoate.
What is the SMILES notation for methyl 3-methyl-4-(2-oxo-1-triethylsilylpropyl)benzoate?
The canonical SMILES for methyl 3-methyl-4-(2-oxo-1-triethylsilylpropyl)benzoate is CC[Si](CC)(CC)C(C(C)=O)c1ccc(C(=O)OC)cc1C.
What is the InChIKey of methyl 3-methyl-4-(2-oxo-1-triethylsilylpropyl)benzoate?
The InChIKey is VVCDOMCZAUJMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3Si/c1-7-22(8-2,9-3)17(14(5)19)16-11-10-15(12-13(16)4)18(20)21-6/h10-12,17H,7-9H2,1-6H3.
What are the key properties of methyl 3-methyl-4-(2-oxo-1-triethylsilylpropyl)benzoate?
methyl 3-methyl-4-(2-oxo-1-triethylsilylpropyl)benzoate has a molecular weight of 320.51 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-(2-oxo-1-triethylsilylpropyl)benzoate is sourced from PubChem (CID 174648144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).