ethyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methylheptanoate

C16H34O4Si — CID 134919062

IUPACethyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methylheptanoate
SMILESCCCC[C@@H](OO[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)OCC
InChIInChI=1S/C16H34O4Si/c1-9-11-12-14(13(3)15(17)18-10-2)19-20-21(7,8)16(4,5)6/h13-14H,9-12H2,1-8H3/t13-,14-/m1/s1
InChIKeyMIEHQNRYLQMGKL-ZIAGYGMSSA-N
MW318.53 g/mol
LogP4.70
Rot. Bonds9

About ethyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methylheptanoate

ethyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methylheptanoate (PubChem CID 134919062) has the molecular formula C16H34O4Si and a molecular weight of 318.53 g/mol. Its IUPAC name is ethyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methylheptanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methylheptanoate
PubChem CID134919062
Molecular FormulaC16H34O4Si
Molecular Weight318.53 g/mol
Exact Mass318.22
IUPAC Nameethyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methylheptanoate
SMILESCCCC[C@@H](OO[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)OCC
InChIInChI=1S/C16H34O4Si/c1-9-11-12-14(13(3)15(17)18-10-2)19-20-21(7,8)16(4,5)6/h13-14H,9-12H2,1-8H3/t13-,14-/m1/s1
InChIKeyMIEHQNRYLQMGKL-ZIAGYGMSSA-N
XLogP4.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.53
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

(2S)-2-[(2S,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-2-yl]propanoic acid
CID 11688270
ethyl (2R,4S,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylheptanoate
CID 154722516
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxydodecanoate
CID 46895477
Methyl 3-acetyloxy-16-methylheptadecanoate
CID 342515
3-Hydroxy-arachidic, methyl ester, 3-tBDMS ether
CID 526802
Decanoic acid, 2,2-dimethyl-3-[(trimethylsilyl)oxy]-, methyl ester
CID 11109446
(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,6-dimethyloctanoic acid
CID 24767664
methyl 2-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]acetate
CID 24949357
2-[(2S,3S,4S,5R)-3,5-dimethyl-6-oxo-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetaldehyde
CID 42600667
Methyl 3-triethylsilylperoxynonanoate
CID 85612785
Methyl 3-triethylsilylperoxyundecanoate
CID 85612787
(3s,4s)-3-[t-Butyl(dimethyl)siloxy]-4-methyldecanoic acid
CID 129748160

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methylheptanoate?
The IUPAC name of ethyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methylheptanoate (CID 134919062) is ethyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methylheptanoate.
What is the SMILES notation for ethyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methylheptanoate?
The canonical SMILES for ethyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methylheptanoate is CCCC[C@@H](OO[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)OCC.
What is the InChIKey of ethyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methylheptanoate?
The InChIKey is MIEHQNRYLQMGKL-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H34O4Si/c1-9-11-12-14(13(3)15(17)18-10-2)19-20-21(7,8)16(4,5)6/h13-14H,9-12H2,1-8H3/t13-,14-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methylheptanoate?
ethyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methylheptanoate has a molecular weight of 318.53 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methylheptanoate is sourced from PubChem (CID 134919062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).