dodecyl 2,5-bis(2-trimethylsilylethynyl)thiophene-3-carboxylate

C27H44O2SSi2 — CID 22593331

IUPACdodecyl 2,5-bis(2-trimethylsilylethynyl)thiophene-3-carboxylate
SMILESCCCCCCCCCCCCOC(=O)c1cc(C#C[Si](C)(C)C)sc1C#C[Si](C)(C)C
InChIInChI=1S/C27H44O2SSi2/c1-8-9-10-11-12-13-14-15-16-17-20-29-27(28)25-23-24(18-21-31(2,3)4)30-26(25)19-22-32(5,6)7/h23H,8-17,20H2,1-7H3
InChIKeyCADQAKOGFKNIBW-UHFFFAOYSA-N
MW488.89 g/mol
LogP8.28
Rot. Bonds12

About dodecyl 2,5-bis(2-trimethylsilylethynyl)thiophene-3-carboxylate

dodecyl 2,5-bis(2-trimethylsilylethynyl)thiophene-3-carboxylate (PubChem CID 22593331) has the molecular formula C27H44O2SSi2 and a molecular weight of 488.89 g/mol. Its IUPAC name is dodecyl 2,5-bis(2-trimethylsilylethynyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namedodecyl 2,5-bis(2-trimethylsilylethynyl)thiophene-3-carboxylate
PubChem CID22593331
Molecular FormulaC27H44O2SSi2
Molecular Weight488.89 g/mol
Exact Mass488.26
IUPAC Namedodecyl 2,5-bis(2-trimethylsilylethynyl)thiophene-3-carboxylate
SMILESCCCCCCCCCCCCOC(=O)c1cc(C#C[Si](C)(C)C)sc1C#C[Si](C)(C)C
InChIInChI=1S/C27H44O2SSi2/c1-8-9-10-11-12-13-14-15-16-17-20-29-27(28)25-23-24(18-21-31(2,3)4)30-26(25)19-22-32(5,6)7/h23H,8-17,20H2,1-7H3
InChIKeyCADQAKOGFKNIBW-UHFFFAOYSA-N
XLogP8.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.89
LogP ≤ 58.28
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

hexadecyl 2,4,5-trihydroxybenzoate
CID 139941795
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
nonyl 4-amino-2-fluorobenzoate
CID 63450769
ethane;tetraheptyl 8,22-dithiaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene-3,5,11,13-tetracarboxylate
CID 144582298
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305

Frequently Asked Questions

What is the IUPAC name of dodecyl 2,5-bis(2-trimethylsilylethynyl)thiophene-3-carboxylate?
The IUPAC name of dodecyl 2,5-bis(2-trimethylsilylethynyl)thiophene-3-carboxylate (CID 22593331) is dodecyl 2,5-bis(2-trimethylsilylethynyl)thiophene-3-carboxylate.
What is the SMILES notation for dodecyl 2,5-bis(2-trimethylsilylethynyl)thiophene-3-carboxylate?
The canonical SMILES for dodecyl 2,5-bis(2-trimethylsilylethynyl)thiophene-3-carboxylate is CCCCCCCCCCCCOC(=O)c1cc(C#C[Si](C)(C)C)sc1C#C[Si](C)(C)C.
What is the InChIKey of dodecyl 2,5-bis(2-trimethylsilylethynyl)thiophene-3-carboxylate?
The InChIKey is CADQAKOGFKNIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O2SSi2/c1-8-9-10-11-12-13-14-15-16-17-20-29-27(28)25-23-24(18-21-31(2,3)4)30-26(25)19-22-32(5,6)7/h23H,8-17,20H2,1-7H3.
What are the key properties of dodecyl 2,5-bis(2-trimethylsilylethynyl)thiophene-3-carboxylate?
dodecyl 2,5-bis(2-trimethylsilylethynyl)thiophene-3-carboxylate has a molecular weight of 488.89 g/mol, XLogP of 8.28, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2,5-bis(2-trimethylsilylethynyl)thiophene-3-carboxylate is sourced from PubChem (CID 22593331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).