2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(2-trimethylsilylethynyl)-5-[2-tri(propan-2-yl)silylethynyl]benzoate

C30H48O5Si2 — CID 11628096

IUPAC2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(2-trimethylsilylethynyl)-5-[2-tri(propan-2-yl)silylethynyl]benzoate
SMILESCOCCOCCOCCOC(=O)c1cc(C#C[Si](C)(C)C)cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c1
InChIInChI=1S/C30H48O5Si2/c1-24(2)37(25(3)4,26(5)6)20-12-28-21-27(11-19-36(8,9)10)22-29(23-28)30(31)35-18-17-34-16-15-33-14-13-32-7/h21-26H,13-18H2,1-10H3
InChIKeyIVJHABNEIIWJBX-UHFFFAOYSA-N
MW544.88 g/mol
LogP6.32
Rot. Bonds13

About 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(2-trimethylsilylethynyl)-5-[2-tri(propan-2-yl)silylethynyl]benzoate

2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(2-trimethylsilylethynyl)-5-[2-tri(propan-2-yl)silylethynyl]benzoate (PubChem CID 11628096) has the molecular formula C30H48O5Si2 and a molecular weight of 544.88 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(2-trimethylsilylethynyl)-5-[2-tri(propan-2-yl)silylethynyl]benzoate.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(2-trimethylsilylethynyl)-5-[2-tri(propan-2-yl)silylethynyl]benzoate
PubChem CID11628096
Molecular FormulaC30H48O5Si2
Molecular Weight544.88 g/mol
Exact Mass544.30
IUPAC Name2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(2-trimethylsilylethynyl)-5-[2-tri(propan-2-yl)silylethynyl]benzoate
SMILESCOCCOCCOCCOC(=O)c1cc(C#C[Si](C)(C)C)cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c1
InChIInChI=1S/C30H48O5Si2/c1-24(2)37(25(3)4,26(5)6)20-12-28-21-27(11-19-36(8,9)10)22-29(23-28)30(31)35-18-17-34-16-15-33-14-13-32-7/h21-26H,13-18H2,1-10H3
InChIKeyIVJHABNEIIWJBX-UHFFFAOYSA-N
XLogP6.32
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.88
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate
CID 102463340
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[3-[2-[3-[2-[3-[2-[3-iodo-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-2-methylphenyl]ethynyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-5-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]-4-methylbenzoate
CID 11607886
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 158057497
hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] heptacyclo[49.3.1.16,10.115,19.124,28.133,37.142,46]hexaconta-1(55),6(60),7,9,15(59),16,18,24(58),25,27,33,35,37(57),42,44,46(56),51,53-octadecaen-2,4,11,13,20,22,29,31,38,40,47,49-dodecayne-8,17,26,35,44,53-hexacarboxylate
CID 101145342
bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 5-(methylamino)benzene-1,3-dicarboxylate
CID 102205051
dodecyl 3-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[2-[3-dodecoxycarbonyl-5-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate
CID 11115777
2-(3-methoxypropoxy)ethyl 2,6-dichloropyridine-4-carboxylate
CID 103181345
2-(2-methoxyethoxy)ethyl 3-chloro-5-methylbenzoate
CID 176947358
2-(2-methoxyethoxy)ethyl 3,5-bis(prop-2-ynoxy)benzoate
CID 138976530
2-[4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
CID 11135721
2-[6-ethynyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]ethynyl-tri(propan-2-yl)silane
CID 102520015
ethyl 2,6-bis(2-trimethylsilylethynyl)pyridine-4-carboxylate
CID 155292927

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(2-trimethylsilylethynyl)-5-[2-tri(propan-2-yl)silylethynyl]benzoate?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(2-trimethylsilylethynyl)-5-[2-tri(propan-2-yl)silylethynyl]benzoate (CID 11628096) is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(2-trimethylsilylethynyl)-5-[2-tri(propan-2-yl)silylethynyl]benzoate.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(2-trimethylsilylethynyl)-5-[2-tri(propan-2-yl)silylethynyl]benzoate?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(2-trimethylsilylethynyl)-5-[2-tri(propan-2-yl)silylethynyl]benzoate is COCCOCCOCCOC(=O)c1cc(C#C[Si](C)(C)C)cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c1.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(2-trimethylsilylethynyl)-5-[2-tri(propan-2-yl)silylethynyl]benzoate?
The InChIKey is IVJHABNEIIWJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O5Si2/c1-24(2)37(25(3)4,26(5)6)20-12-28-21-27(11-19-36(8,9)10)22-29(23-28)30(31)35-18-17-34-16-15-33-14-13-32-7/h21-26H,13-18H2,1-10H3.
What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(2-trimethylsilylethynyl)-5-[2-tri(propan-2-yl)silylethynyl]benzoate?
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(2-trimethylsilylethynyl)-5-[2-tri(propan-2-yl)silylethynyl]benzoate has a molecular weight of 544.88 g/mol, XLogP of 6.32, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(2-trimethylsilylethynyl)-5-[2-tri(propan-2-yl)silylethynyl]benzoate is sourced from PubChem (CID 11628096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).