trimethylsilyl 3-oxohexaneperoxoate

C9H18O4Si — CID 159049385

IUPACtrimethylsilyl 3-oxohexaneperoxoate
SMILESCCCC(=O)CC(=O)OO[Si](C)(C)C
InChIInChI=1S/C9H18O4Si/c1-5-6-8(10)7-9(11)12-13-14(2,3)4/h5-7H2,1-4H3
InChIKeyFSFDFVBLMRTRJG-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.06
Rot. Bonds6

About trimethylsilyl 3-oxohexaneperoxoate

trimethylsilyl 3-oxohexaneperoxoate (PubChem CID 159049385) has the molecular formula C9H18O4Si and a molecular weight of 218.32 g/mol. Its IUPAC name is trimethylsilyl 3-oxohexaneperoxoate.

Molecular Properties

Compound Nametrimethylsilyl 3-oxohexaneperoxoate
PubChem CID159049385
Molecular FormulaC9H18O4Si
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Nametrimethylsilyl 3-oxohexaneperoxoate
SMILESCCCC(=O)CC(=O)OO[Si](C)(C)C
InChIInChI=1S/C9H18O4Si/c1-5-6-8(10)7-9(11)12-13-14(2,3)4/h5-7H2,1-4H3
InChIKeyFSFDFVBLMRTRJG-UHFFFAOYSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-Ketovaleric acid, TMS
CID 523682
3-Ketoadipic acid, TMS # 1
CID 91749591
Bis(hydroxy(trimethyl)silane);bis(3-oxohexanoate);zirconium(2+)
CID 87233667
Bis(hydroxy(trimethyl)silane);bis(3-oxohexanoate);titanium(2+)
CID 87233745
3-Oxohexanoylperoxy 3-oxohexaneperoxoate
CID 140802621
Titanium;bis(trimethylsilyl 3-oxohexaneperoxoate)
CID 159049384
3-Oxohexanoyloxy 3-oxohexaneperoxoate;titanium
CID 162095027
Dimethoxymethylsilyl 3-oxohexaneperoxoate
CID 177715029
Methyl 6-[tert-butyl(dimethyl)silyl]oxy-3-oxohexanoate
CID 10891081
3-Oxohexanoyloxy 3-oxohexaneperoxoate
CID 162095028

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl 3-oxohexaneperoxoate?
The IUPAC name of trimethylsilyl 3-oxohexaneperoxoate (CID 159049385) is trimethylsilyl 3-oxohexaneperoxoate.
What is the SMILES notation for trimethylsilyl 3-oxohexaneperoxoate?
The canonical SMILES for trimethylsilyl 3-oxohexaneperoxoate is CCCC(=O)CC(=O)OO[Si](C)(C)C.
What is the InChIKey of trimethylsilyl 3-oxohexaneperoxoate?
The InChIKey is FSFDFVBLMRTRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4Si/c1-5-6-8(10)7-9(11)12-13-14(2,3)4/h5-7H2,1-4H3.
What are the key properties of trimethylsilyl 3-oxohexaneperoxoate?
trimethylsilyl 3-oxohexaneperoxoate has a molecular weight of 218.32 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl 3-oxohexaneperoxoate is sourced from PubChem (CID 159049385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).