10,10-bis(2-triethylsilylethynyl)henicosan-11-one

C37H70OSi2 — CID 86233965

IUPAC10,10-bis(2-triethylsilylethynyl)henicosan-11-one
SMILESCCCCCCCCCCC(=O)C(C#C[Si](CC)(CC)CC)(C#C[Si](CC)(CC)CC)CCCCCCCCC
InChIInChI=1S/C37H70OSi2/c1-9-17-19-21-23-24-26-28-30-36(38)37(31-29-27-25-22-20-18-10-2,32-34-39(11-3,12-4)13-5)33-35-40(14-6,15-7)16-8/h9-31H2,1-8H3
InChIKeyOISGBSMAUQBQDB-UHFFFAOYSA-N
MW587.14 g/mol
LogP12.32
Rot. Bonds24

About 10,10-bis(2-triethylsilylethynyl)henicosan-11-one

10,10-bis(2-triethylsilylethynyl)henicosan-11-one (PubChem CID 86233965) has the molecular formula C37H70OSi2 and a molecular weight of 587.14 g/mol. Its IUPAC name is 10,10-bis(2-triethylsilylethynyl)henicosan-11-one.

Molecular Properties

Compound Name10,10-bis(2-triethylsilylethynyl)henicosan-11-one
PubChem CID86233965
Molecular FormulaC37H70OSi2
Molecular Weight587.14 g/mol
Exact Mass586.50
IUPAC Name10,10-bis(2-triethylsilylethynyl)henicosan-11-one
SMILESCCCCCCCCCCC(=O)C(C#C[Si](CC)(CC)CC)(C#C[Si](CC)(CC)CC)CCCCCCCCC
InChIInChI=1S/C37H70OSi2/c1-9-17-19-21-23-24-26-28-30-36(38)37(31-29-27-25-22-20-18-10-2,32-34-39(11-3,12-4)13-5)33-35-40(14-6,15-7)16-8/h9-31H2,1-8H3
InChIKeyOISGBSMAUQBQDB-UHFFFAOYSA-N
XLogP12.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.14
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of 10,10-bis(2-triethylsilylethynyl)henicosan-11-one?
The IUPAC name of 10,10-bis(2-triethylsilylethynyl)henicosan-11-one (CID 86233965) is 10,10-bis(2-triethylsilylethynyl)henicosan-11-one.
What is the SMILES notation for 10,10-bis(2-triethylsilylethynyl)henicosan-11-one?
The canonical SMILES for 10,10-bis(2-triethylsilylethynyl)henicosan-11-one is CCCCCCCCCCC(=O)C(C#C[Si](CC)(CC)CC)(C#C[Si](CC)(CC)CC)CCCCCCCCC.
What is the InChIKey of 10,10-bis(2-triethylsilylethynyl)henicosan-11-one?
The InChIKey is OISGBSMAUQBQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H70OSi2/c1-9-17-19-21-23-24-26-28-30-36(38)37(31-29-27-25-22-20-18-10-2,32-34-39(11-3,12-4)13-5)33-35-40(14-6,15-7)16-8/h9-31H2,1-8H3.
What are the key properties of 10,10-bis(2-triethylsilylethynyl)henicosan-11-one?
10,10-bis(2-triethylsilylethynyl)henicosan-11-one has a molecular weight of 587.14 g/mol, XLogP of 12.32, 24 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-bis(2-triethylsilylethynyl)henicosan-11-one is sourced from PubChem (CID 86233965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).