3-tritritiooxysilylpropyl 2,2-dimethylbutanoate

C9H20O5Si — CID 140697808

IUPAC3-tritritiooxysilylpropyl 2,2-dimethylbutanoate
SMILES[3H]O[Si](CCCOC(=O)C(C)(C)CC)(O[3H])O[3H]
InChIInChI=1S/C9H20O5Si/c1-4-9(2,3)8(10)14-6-5-7-15(11,12)13/h11-13H,4-7H2,1-3H3/i11T,12T,13T
InChIKeyXBEWCSBPPNQVKR-ASYIRLSGSA-N
MW242.36 g/mol
LogP0.27
Rot. Bonds9

About 3-tritritiooxysilylpropyl 2,2-dimethylbutanoate

3-tritritiooxysilylpropyl 2,2-dimethylbutanoate (PubChem CID 140697808) has the molecular formula C9H20O5Si and a molecular weight of 242.36 g/mol. Its IUPAC name is 3-tritritiooxysilylpropyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name3-tritritiooxysilylpropyl 2,2-dimethylbutanoate
PubChem CID140697808
Molecular FormulaC9H20O5Si
Molecular Weight242.36 g/mol
Exact Mass242.13
IUPAC Name3-tritritiooxysilylpropyl 2,2-dimethylbutanoate
SMILES[3H]O[Si](CCCOC(=O)C(C)(C)CC)(O[3H])O[3H]
InChIInChI=1S/C9H20O5Si/c1-4-9(2,3)8(10)14-6-5-7-15(11,12)13/h11-13H,4-7H2,1-3H3/i11T,12T,13T
InChIKeyXBEWCSBPPNQVKR-ASYIRLSGSA-N
XLogP0.27
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
pentyl 2,2-dimethylbutanoate
CID 59940538
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
3-sulfanylpropyl 2,2-dimethylbutanoate
CID 89322969
tridecyl 2,2-dimethylbutanoate
CID 59651442
4-oxopentyl 2,2-dimethylbutanoate
CID 167427927
4-(2,2-dimethylbutanoyloxy)butylphosphonic acid
CID 153447261
(4-methyl-4-trimethylsilylpentyl) 2,2-dimethylbutanoate
CID 22889670
2,2-dimethylbutanoic acid;methane;3-triethoxysilylpropyl 2,2-dimethylbutanoate
CID 158924041
2-tris(trimethylsilyl)silylethyl 2,2-dimethylbutanoate
CID 58927101
4-(dimethylamino)butyl 2,2-dimethylbutanoate
CID 58545338
3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 2,2-dimethylbutanoate
CID 140829607

Frequently Asked Questions

What is the IUPAC name of 3-tritritiooxysilylpropyl 2,2-dimethylbutanoate?
The IUPAC name of 3-tritritiooxysilylpropyl 2,2-dimethylbutanoate (CID 140697808) is 3-tritritiooxysilylpropyl 2,2-dimethylbutanoate.
What is the SMILES notation for 3-tritritiooxysilylpropyl 2,2-dimethylbutanoate?
The canonical SMILES for 3-tritritiooxysilylpropyl 2,2-dimethylbutanoate is [3H]O[Si](CCCOC(=O)C(C)(C)CC)(O[3H])O[3H].
What is the InChIKey of 3-tritritiooxysilylpropyl 2,2-dimethylbutanoate?
The InChIKey is XBEWCSBPPNQVKR-ASYIRLSGSA-N. The full InChI is InChI=1S/C9H20O5Si/c1-4-9(2,3)8(10)14-6-5-7-15(11,12)13/h11-13H,4-7H2,1-3H3/i11T,12T,13T.
What are the key properties of 3-tritritiooxysilylpropyl 2,2-dimethylbutanoate?
3-tritritiooxysilylpropyl 2,2-dimethylbutanoate has a molecular weight of 242.36 g/mol, XLogP of 0.27, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tritritiooxysilylpropyl 2,2-dimethylbutanoate is sourced from PubChem (CID 140697808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).