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

C23H48O3Si — CID 526790

IUPACmethyl 3-[tert-butyl(dimethyl)silyl]oxyhexadecanoate
SMILESCCCCCCCCCCCCCC(CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H48O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-21(20-22(24)25-5)26-27(6,7)23(2,3)4/h21H,8-20H2,1-7H3
InChIKeyYJDWDOIHWAMKFQ-UHFFFAOYSA-N
MW400.72 g/mol
LogP7.64
Rot. Bonds16

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

methyl 3-[tert-butyl(dimethyl)silyl]oxyhexadecanoate (PubChem CID 526790) has the molecular formula C23H48O3Si and a molecular weight of 400.72 g/mol. Its IUPAC name is methyl 3-[tert-butyl(dimethyl)silyl]oxyhexadecanoate.

Molecular Properties

Compound Namemethyl 3-[tert-butyl(dimethyl)silyl]oxyhexadecanoate
PubChem CID526790
Molecular FormulaC23H48O3Si
Molecular Weight400.72 g/mol
Exact Mass400.34
IUPAC Namemethyl 3-[tert-butyl(dimethyl)silyl]oxyhexadecanoate
SMILESCCCCCCCCCCCCCC(CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H48O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-21(20-22(24)25-5)26-27(6,7)23(2,3)4/h21H,8-20H2,1-7H3
InChIKeyYJDWDOIHWAMKFQ-UHFFFAOYSA-N
XLogP7.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.72
LogP ≤ 57.64
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[tert-butyl(dimethyl)silyl]oxyhexadecanoate?
The IUPAC name of methyl 3-[tert-butyl(dimethyl)silyl]oxyhexadecanoate (CID 526790) is methyl 3-[tert-butyl(dimethyl)silyl]oxyhexadecanoate.
What is the SMILES notation for methyl 3-[tert-butyl(dimethyl)silyl]oxyhexadecanoate?
The canonical SMILES for methyl 3-[tert-butyl(dimethyl)silyl]oxyhexadecanoate is CCCCCCCCCCCCCC(CC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 3-[tert-butyl(dimethyl)silyl]oxyhexadecanoate?
The InChIKey is YJDWDOIHWAMKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-21(20-22(24)25-5)26-27(6,7)23(2,3)4/h21H,8-20H2,1-7H3.
What are the key properties of methyl 3-[tert-butyl(dimethyl)silyl]oxyhexadecanoate?
methyl 3-[tert-butyl(dimethyl)silyl]oxyhexadecanoate has a molecular weight of 400.72 g/mol, XLogP of 7.64, 16 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]oxyhexadecanoate is sourced from PubChem (CID 526790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).