methyl 8-[tert-butyl(dimethyl)silyl]oxyicosanoate

C27H56O3Si — CID 526784

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

About methyl 8-[tert-butyl(dimethyl)silyl]oxyicosanoate

methyl 8-[tert-butyl(dimethyl)silyl]oxyicosanoate (PubChem CID 526784) has the molecular formula C27H56O3Si and a molecular weight of 456.83 g/mol. Its IUPAC name is methyl 8-[tert-butyl(dimethyl)silyl]oxyicosanoate.

Molecular Properties

Compound Namemethyl 8-[tert-butyl(dimethyl)silyl]oxyicosanoate
PubChem CID526784
Molecular FormulaC27H56O3Si
Molecular Weight456.83 g/mol
Exact Mass456.40
IUPAC Namemethyl 8-[tert-butyl(dimethyl)silyl]oxyicosanoate
SMILESCCCCCCCCCCCCC(CCCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H56O3Si/c1-8-9-10-11-12-13-14-15-16-19-22-25(30-31(6,7)27(2,3)4)23-20-17-18-21-24-26(28)29-5/h25H,8-24H2,1-7H3
InChIKeyFZBGOCYMRHGTNQ-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

Trimethylsilyl stearate
CID 87777
Npc119807
CID 519592
Hexadecanic acid, trimethylsilyl ester
CID 521638
Trimethylsilyl tridecanoate
CID 519342
n-Pentanoic acid, trimethylsilyl ester
CID 523679
Hexadecanoic acid, 2-[(trimethylsilyl)oxy]-, methyl ester
CID 524469
Trimethylsilyl tetracosanoate
CID 522540
Methyl 16-[(trimethylsilyl)oxy]hexadecanoate
CID 554929
Trimethylsilyl heptadecanoate
CID 521635
Arachidic acid, trimethylsilyl ester
CID 521648
Trimethylsilyl nonadecanoate
CID 522538
Trimethylsilyl docosanoate
CID 522539

Frequently Asked Questions

What is the IUPAC name of methyl 8-[tert-butyl(dimethyl)silyl]oxyicosanoate?
The IUPAC name of methyl 8-[tert-butyl(dimethyl)silyl]oxyicosanoate (CID 526784) is methyl 8-[tert-butyl(dimethyl)silyl]oxyicosanoate.
What is the SMILES notation for methyl 8-[tert-butyl(dimethyl)silyl]oxyicosanoate?
The canonical SMILES for methyl 8-[tert-butyl(dimethyl)silyl]oxyicosanoate is CCCCCCCCCCCCC(CCCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 8-[tert-butyl(dimethyl)silyl]oxyicosanoate?
The InChIKey is FZBGOCYMRHGTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56O3Si/c1-8-9-10-11-12-13-14-15-16-19-22-25(30-31(6,7)27(2,3)4)23-20-17-18-21-24-26(28)29-5/h25H,8-24H2,1-7H3.
What are the key properties of methyl 8-[tert-butyl(dimethyl)silyl]oxyicosanoate?
methyl 8-[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 8-[tert-butyl(dimethyl)silyl]oxyicosanoate is sourced from PubChem (CID 526784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).