2,2-bis(2-triethylsilylethynyl)cyclododecan-1-one

C28H50OSi2 — CID 86233972

IUPAC2,2-bis(2-triethylsilylethynyl)cyclododecan-1-one
SMILESCC[Si](C#CC1(C#C[Si](CC)(CC)CC)CCCCCCCCCCC1=O)(CC)CC
InChIInChI=1S/C28H50OSi2/c1-7-30(8-2,9-3)25-23-28(24-26-31(10-4,11-5)12-6)22-20-18-16-14-13-15-17-19-21-27(28)29/h7-22H2,1-6H3
InChIKeyDNUYDZWDXBRTKQ-UHFFFAOYSA-N
MW458.88 g/mol
LogP8.56
Rot. Bonds6

About 2,2-bis(2-triethylsilylethynyl)cyclododecan-1-one

2,2-bis(2-triethylsilylethynyl)cyclododecan-1-one (PubChem CID 86233972) has the molecular formula C28H50OSi2 and a molecular weight of 458.88 g/mol. Its IUPAC name is 2,2-bis(2-triethylsilylethynyl)cyclododecan-1-one.

Molecular Properties

Compound Name2,2-bis(2-triethylsilylethynyl)cyclododecan-1-one
PubChem CID86233972
Molecular FormulaC28H50OSi2
Molecular Weight458.88 g/mol
Exact Mass458.34
IUPAC Name2,2-bis(2-triethylsilylethynyl)cyclododecan-1-one
SMILESCC[Si](C#CC1(C#C[Si](CC)(CC)CC)CCCCCCCCCCC1=O)(CC)CC
InChIInChI=1S/C28H50OSi2/c1-7-30(8-2,9-3)25-23-28(24-26-31(10-4,11-5)12-6)22-20-18-16-14-13-15-17-19-21-27(28)29/h7-22H2,1-6H3
InChIKeyDNUYDZWDXBRTKQ-UHFFFAOYSA-N
XLogP8.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.88
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[3-Tri(propan-2-yl)silylprop-2-ynyl]cyclohexan-1-one
CID 12885229
(3R)-3-methyl-3-(3-trimethylsilylprop-2-ynyl)heptan-2-one
CID 16719376
(3R)-3-(2-methylpropyl)-3-(2-trimethylsilylethynyl)cyclohexan-1-one
CID 52921058
4-Tert-butyl-2-(3-trimethylsilylprop-2-ynyl)cyclohexan-1-one
CID 75040801
4-Methyl-1-trimethylsilyldec-1-yn-3-one
CID 101512279
18,18-Dimethyl-1-trimethylsilylnonadecane-3,15-dione
CID 101809462
1-Cyclohexyl-3-(triisopropylsilyl)prop-2-yn-1-one
CID 122380975
(3S)-3-methyl-1-tri(propan-2-yl)silyldec-1-yn-5-one
CID 135000549
4-Tert-butyl-2-methyl-6-(3-trimethylsilylprop-2-ynyl)cyclohexan-1-one
CID 135049648
2-[3-Tri(propan-2-yl)silylprop-2-ynyl]cyclohexan-1-one
CID 154721374
(3S)-3-methyl-3-(5-trimethylsilylpent-4-ynyl)cyclopentan-1-one
CID 162401892
2-Acetyl-2-(2-trimethylsilylethynyl)cyclohexan-1-one
CID 164668741

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-triethylsilylethynyl)cyclododecan-1-one?
The IUPAC name of 2,2-bis(2-triethylsilylethynyl)cyclododecan-1-one (CID 86233972) is 2,2-bis(2-triethylsilylethynyl)cyclododecan-1-one.
What is the SMILES notation for 2,2-bis(2-triethylsilylethynyl)cyclododecan-1-one?
The canonical SMILES for 2,2-bis(2-triethylsilylethynyl)cyclododecan-1-one is CC[Si](C#CC1(C#C[Si](CC)(CC)CC)CCCCCCCCCCC1=O)(CC)CC.
What is the InChIKey of 2,2-bis(2-triethylsilylethynyl)cyclododecan-1-one?
The InChIKey is DNUYDZWDXBRTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50OSi2/c1-7-30(8-2,9-3)25-23-28(24-26-31(10-4,11-5)12-6)22-20-18-16-14-13-15-17-19-21-27(28)29/h7-22H2,1-6H3.
What are the key properties of 2,2-bis(2-triethylsilylethynyl)cyclododecan-1-one?
2,2-bis(2-triethylsilylethynyl)cyclododecan-1-one has a molecular weight of 458.88 g/mol, XLogP of 8.56, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-triethylsilylethynyl)cyclododecan-1-one is sourced from PubChem (CID 86233972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).