ethyl 4,4-bis(triethylsilylperoxy)pentanoate

C19H42O6Si2 — CID 154723345

IUPACethyl 4,4-bis(triethylsilylperoxy)pentanoate
SMILESCCOC(=O)CCC(C)(OO[Si](CC)(CC)CC)OO[Si](CC)(CC)CC
InChIInChI=1S/C19H42O6Si2/c1-9-21-18(20)16-17-19(8,22-24-26(10-2,11-3)12-4)23-25-27(13-5,14-6)15-7/h9-17H2,1-8H3
InChIKeyWCKDSHUJXYBIMB-UHFFFAOYSA-N
MW422.71 g/mol
LogP5.95
Rot. Bonds16

About ethyl 4,4-bis(triethylsilylperoxy)pentanoate

ethyl 4,4-bis(triethylsilylperoxy)pentanoate (PubChem CID 154723345) has the molecular formula C19H42O6Si2 and a molecular weight of 422.71 g/mol. Its IUPAC name is ethyl 4,4-bis(triethylsilylperoxy)pentanoate.

Molecular Properties

Compound Nameethyl 4,4-bis(triethylsilylperoxy)pentanoate
PubChem CID154723345
Molecular FormulaC19H42O6Si2
Molecular Weight422.71 g/mol
Exact Mass422.25
IUPAC Nameethyl 4,4-bis(triethylsilylperoxy)pentanoate
SMILESCCOC(=O)CCC(C)(OO[Si](CC)(CC)CC)OO[Si](CC)(CC)CC
InChIInChI=1S/C19H42O6Si2/c1-9-21-18(20)16-17-19(8,22-24-26(10-2,11-3)12-4)23-25-27(13-5,14-6)15-7/h9-17H2,1-8H3
InChIKeyWCKDSHUJXYBIMB-UHFFFAOYSA-N
XLogP5.95
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.71
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

dihexyl (2R,3S)-2,3-bis(trimethylsilyl)butanedioate
CID 10550612
dihexyl (2S,3S)-2,3-bis(trimethylsilyl)butanedioate
CID 10836417
3-[Methyl-bis(trimethylsilyloxy)silyl]propyl hexanoate
CID 135061497
Ethyl 5-[methyl-bis(trimethylsilyloxy)silyl]pentanoate
CID 135063543
Dihexyl 2,3-bis(trimethylsilyl)butanedioate
CID 85181608
CID 57684256
CID 57684256
ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilylhex-5-ynoate
CID 58461626
5-Triethoxysilylpentanoyl 5-triethoxysilylpentanoate
CID 87514659
Methyl 4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-[[dimethyl(trimethylsilyloxy)silyl]oxy-(3-methoxypropyl)-methylsilyl]oxy-methylsilyl]propoxy]butanoate
CID 88554059
Methyl 4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-[(ethyl-methyl-trimethylsilyloxysilyl)oxy-(3-methoxypropyl)-methylsilyl]oxy-methylsilyl]propoxy]butanoate
CID 89188318
3-[Dimethyl(2-trimethylsilyloxysilylethyl)silyl]oxysilylpropyl pentanoate
CID 123836670
1-O-methyl 4-O-[4-tris(trimethylsilyloxy)silylbutyl] butanedioate
CID 140379851

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-bis(triethylsilylperoxy)pentanoate?
The IUPAC name of ethyl 4,4-bis(triethylsilylperoxy)pentanoate (CID 154723345) is ethyl 4,4-bis(triethylsilylperoxy)pentanoate.
What is the SMILES notation for ethyl 4,4-bis(triethylsilylperoxy)pentanoate?
The canonical SMILES for ethyl 4,4-bis(triethylsilylperoxy)pentanoate is CCOC(=O)CCC(C)(OO[Si](CC)(CC)CC)OO[Si](CC)(CC)CC.
What is the InChIKey of ethyl 4,4-bis(triethylsilylperoxy)pentanoate?
The InChIKey is WCKDSHUJXYBIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H42O6Si2/c1-9-21-18(20)16-17-19(8,22-24-26(10-2,11-3)12-4)23-25-27(13-5,14-6)15-7/h9-17H2,1-8H3.
What are the key properties of ethyl 4,4-bis(triethylsilylperoxy)pentanoate?
ethyl 4,4-bis(triethylsilylperoxy)pentanoate has a molecular weight of 422.71 g/mol, XLogP of 5.95, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-bis(triethylsilylperoxy)pentanoate is sourced from PubChem (CID 154723345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).