11-[tert-butyl(dimethyl)silyl]oxy-3-(2-trimethylsilylethynyl)undecanoic acid

C22H44O3Si2 — CID 123979390

IUPAC11-[tert-butyl(dimethyl)silyl]oxy-3-(2-trimethylsilylethynyl)undecanoic acid
SMILESCC(C)(C)[Si](C)(C)OCCCCCCCCC(C#C[Si](C)(C)C)CC(=O)O
InChIInChI=1S/C22H44O3Si2/c1-22(2,3)27(7,8)25-17-14-12-10-9-11-13-15-20(19-21(23)24)16-18-26(4,5)6/h20H,9-15,17,19H2,1-8H3,(H,23,24)
InChIKeyWGRSCZSSCWOVRE-UHFFFAOYSA-N
MW412.76 g/mol
LogP6.71
Rot. Bonds12

About 11-[tert-butyl(dimethyl)silyl]oxy-3-(2-trimethylsilylethynyl)undecanoic acid

11-[tert-butyl(dimethyl)silyl]oxy-3-(2-trimethylsilylethynyl)undecanoic acid (PubChem CID 123979390) has the molecular formula C22H44O3Si2 and a molecular weight of 412.76 g/mol. Its IUPAC name is 11-[tert-butyl(dimethyl)silyl]oxy-3-(2-trimethylsilylethynyl)undecanoic acid.

Molecular Properties

Compound Name11-[tert-butyl(dimethyl)silyl]oxy-3-(2-trimethylsilylethynyl)undecanoic acid
PubChem CID123979390
Molecular FormulaC22H44O3Si2
Molecular Weight412.76 g/mol
Exact Mass412.28
IUPAC Name11-[tert-butyl(dimethyl)silyl]oxy-3-(2-trimethylsilylethynyl)undecanoic acid
SMILESCC(C)(C)[Si](C)(C)OCCCCCCCCC(C#C[Si](C)(C)C)CC(=O)O
InChIInChI=1S/C22H44O3Si2/c1-22(2,3)27(7,8)25-17-14-12-10-9-11-13-15-20(19-21(23)24)16-18-26(4,5)6/h20H,9-15,17,19H2,1-8H3,(H,23,24)
InChIKeyWGRSCZSSCWOVRE-UHFFFAOYSA-N
XLogP6.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.76
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

13-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyltridec-1-yn-7-ol
CID 86668329
6-[tert-butyl(dimethyl)silyl]oxy-2-fluorohexanoic acid
CID 19776884
8-[tert-butyl(dimethyl)silyl]oxy-2-(methylamino)octanoic acid
CID 142782912
(3S)-5-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylpent-1-yn-3-ol
CID 15363416
(4R)-8-[tert-butyl(dimethyl)silyl]oxy-4-methyloctan-2-one
CID 11380277
tert-butyl-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]-dimethylsilane
CID 6430202
tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]-dimethylsilane
CID 529127
tert-butyl-[10-[tert-butyl(dimethyl)silyl]oxydecoxy]-dimethylsilane
CID 6430197
15-[tert-butyl(dimethyl)silyl]oxy-9-oxopentadecanoic acid
CID 168962220
2-amino-5-[tert-butyl(dimethyl)silyl]oxypentanoic acid
CID 175131179
acetic acid;6-[tert-butyl(dimethyl)silyl]oxyhexan-1-ol
CID 71376160
5-[tert-butyl(dimethyl)silyl]oxypentyl 2-hexyldecanoate
CID 171051892

Frequently Asked Questions

What is the IUPAC name of 11-[tert-butyl(dimethyl)silyl]oxy-3-(2-trimethylsilylethynyl)undecanoic acid?
The IUPAC name of 11-[tert-butyl(dimethyl)silyl]oxy-3-(2-trimethylsilylethynyl)undecanoic acid (CID 123979390) is 11-[tert-butyl(dimethyl)silyl]oxy-3-(2-trimethylsilylethynyl)undecanoic acid.
What is the SMILES notation for 11-[tert-butyl(dimethyl)silyl]oxy-3-(2-trimethylsilylethynyl)undecanoic acid?
The canonical SMILES for 11-[tert-butyl(dimethyl)silyl]oxy-3-(2-trimethylsilylethynyl)undecanoic acid is CC(C)(C)[Si](C)(C)OCCCCCCCCC(C#C[Si](C)(C)C)CC(=O)O.
What is the InChIKey of 11-[tert-butyl(dimethyl)silyl]oxy-3-(2-trimethylsilylethynyl)undecanoic acid?
The InChIKey is WGRSCZSSCWOVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O3Si2/c1-22(2,3)27(7,8)25-17-14-12-10-9-11-13-15-20(19-21(23)24)16-18-26(4,5)6/h20H,9-15,17,19H2,1-8H3,(H,23,24).
What are the key properties of 11-[tert-butyl(dimethyl)silyl]oxy-3-(2-trimethylsilylethynyl)undecanoic acid?
11-[tert-butyl(dimethyl)silyl]oxy-3-(2-trimethylsilylethynyl)undecanoic acid has a molecular weight of 412.76 g/mol, XLogP of 6.71, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[tert-butyl(dimethyl)silyl]oxy-3-(2-trimethylsilylethynyl)undecanoic acid is sourced from PubChem (CID 123979390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).