methyl 3-[tert-butyl(dimethyl)silyl]oxyicosanoate

C27H56O3Si — CID 526802

IUPACmethyl 3-[tert-butyl(dimethyl)silyl]oxyicosanoate
SMILESCCCCCCCCCCCCCCCCCC(CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H56O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(24-26(28)29-5)30-31(6,7)27(2,3)4/h25H,8-24H2,1-7H3
InChIKeyAUEZSDRLGPFCCH-UHFFFAOYSA-N
MW456.83 g/mol
LogP9.20
Rot. Bonds20

About methyl 3-[tert-butyl(dimethyl)silyl]oxyicosanoate

methyl 3-[tert-butyl(dimethyl)silyl]oxyicosanoate (PubChem CID 526802) has the molecular formula C27H56O3Si and a molecular weight of 456.83 g/mol. Its IUPAC name is methyl 3-[tert-butyl(dimethyl)silyl]oxyicosanoate.

Molecular Properties

Compound Namemethyl 3-[tert-butyl(dimethyl)silyl]oxyicosanoate
PubChem CID526802
Molecular FormulaC27H56O3Si
Molecular Weight456.83 g/mol
Exact Mass456.40
IUPAC Namemethyl 3-[tert-butyl(dimethyl)silyl]oxyicosanoate
SMILESCCCCCCCCCCCCCCCCCC(CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H56O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(24-26(28)29-5)30-31(6,7)27(2,3)4/h25H,8-24H2,1-7H3
InChIKeyAUEZSDRLGPFCCH-UHFFFAOYSA-N
XLogP9.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.83
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Methyl 16-[(trimethylsilyl)oxy]hexadecanoate
CID 554929
Trimethylsilyl 3-trimethylsilyloxydecanoate
CID 553117
Methyl 3-methoxytetradecanoate
CID 554272
Methyl 3-methoxyoctadecanoate
CID 554628
Octadecanoic acid, 12-[(trimethylsilyl)oxy]-, methyl ester
CID 604384
Methyl 15-trimethylsiloxy eicosanoate
CID 129726527
Methyl 18-trimethylsiloxy eicosanoate
CID 129726555
Methyl 12-trimethylsiloxy eicosanoate
CID 129726563
Methyl 8-trimethylsiloxy eicosanoate
CID 129726572
Methyl 17-trimethylsiloxy eicosanoate
CID 129726574
(R)-3-(t-butyl-dimethylsiloxy)tetradecanal
CID 10893271
(3S)-3-(((1,1-Dimethylethyl)dimethylsilyl)oxy)tetradecanal
CID 11580953

Frequently Asked Questions

What is the IUPAC name of methyl 3-[tert-butyl(dimethyl)silyl]oxyicosanoate?
The IUPAC name of methyl 3-[tert-butyl(dimethyl)silyl]oxyicosanoate (CID 526802) is methyl 3-[tert-butyl(dimethyl)silyl]oxyicosanoate.
What is the SMILES notation for methyl 3-[tert-butyl(dimethyl)silyl]oxyicosanoate?
The canonical SMILES for methyl 3-[tert-butyl(dimethyl)silyl]oxyicosanoate is CCCCCCCCCCCCCCCCCC(CC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 3-[tert-butyl(dimethyl)silyl]oxyicosanoate?
The InChIKey is AUEZSDRLGPFCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(24-26(28)29-5)30-31(6,7)27(2,3)4/h25H,8-24H2,1-7H3.
What are the key properties of methyl 3-[tert-butyl(dimethyl)silyl]oxyicosanoate?
methyl 3-[tert-butyl(dimethyl)silyl]oxyicosanoate has a molecular weight of 456.83 g/mol, XLogP of 9.20, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[tert-butyl(dimethyl)silyl]oxyicosanoate is sourced from PubChem (CID 526802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).