4-[tert-butyl(dimethyl)silyl]peroxy-4-methylicosan-2-ol

C27H58O3Si — CID 73036484

IUPAC4-[tert-butyl(dimethyl)silyl]peroxy-4-methylicosan-2-ol
SMILESCCCCCCCCCCCCCCCCC(C)(CC(C)O)OO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H58O3Si/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(6,24-25(2)28)29-30-31(7,8)26(3,4)5/h25,28H,9-24H2,1-8H3
InChIKeyKLUIQTXWPYAWFD-UHFFFAOYSA-N
MW458.84 g/mol
LogP9.34
Rot. Bonds20

About 4-[tert-butyl(dimethyl)silyl]peroxy-4-methylicosan-2-ol

4-[tert-butyl(dimethyl)silyl]peroxy-4-methylicosan-2-ol (PubChem CID 73036484) has the molecular formula C27H58O3Si and a molecular weight of 458.84 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]peroxy-4-methylicosan-2-ol.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]peroxy-4-methylicosan-2-ol
PubChem CID73036484
Molecular FormulaC27H58O3Si
Molecular Weight458.84 g/mol
Exact Mass458.42
IUPAC Name4-[tert-butyl(dimethyl)silyl]peroxy-4-methylicosan-2-ol
SMILESCCCCCCCCCCCCCCCCC(C)(CC(C)O)OO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H58O3Si/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(6,24-25(2)28)29-30-31(7,8)26(3,4)5/h25,28H,9-24H2,1-8H3
InChIKeyKLUIQTXWPYAWFD-UHFFFAOYSA-N
XLogP9.34
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.84
LogP ≤ 59.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

12-[Tert-butyl(dimethyl)silyl]oxydodecan-2-ol
CID 90302960
(3S)-3-hydroperoxy-3-methylnonadecan-1-ol
CID 11163338
(2S,3S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylheptane-1,5-diol
CID 11437755
(2R,3S)-2-heptyl-2-triethylsilylpent-4-yne-1,3-diol
CID 11645298
(2S,4R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylheptan-1-ol
CID 11673678
(2S,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyloctane-3,5-diol
CID 12020419
(11S)-11-[tert-butyl(dimethyl)silyl]oxydodecan-1-ol
CID 44550775
4-Methylicosane-2,4-diol
CID 73016050
4-Hydroperoxy-4-methylicosan-2-ol
CID 73016128
3-[Tert-butyl(dimethyl)silyl]peroxy-3-methylnonadecan-1-ol
CID 73026695
3-Hydroperoxy-3-methylnonadecan-1-ol
CID 85420944
11-Methyltricosane-11,13-diol
CID 90926052

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]peroxy-4-methylicosan-2-ol?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]peroxy-4-methylicosan-2-ol (CID 73036484) is 4-[tert-butyl(dimethyl)silyl]peroxy-4-methylicosan-2-ol.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]peroxy-4-methylicosan-2-ol?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]peroxy-4-methylicosan-2-ol is CCCCCCCCCCCCCCCCC(C)(CC(C)O)OO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]peroxy-4-methylicosan-2-ol?
The InChIKey is KLUIQTXWPYAWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H58O3Si/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(6,24-25(2)28)29-30-31(7,8)26(3,4)5/h25,28H,9-24H2,1-8H3.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]peroxy-4-methylicosan-2-ol?
4-[tert-butyl(dimethyl)silyl]peroxy-4-methylicosan-2-ol has a molecular weight of 458.84 g/mol, XLogP of 9.34, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]peroxy-4-methylicosan-2-ol is sourced from PubChem (CID 73036484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).