5,5-bis(2-triethylsilylethynyl)undecan-6-one

C27H50OSi2 — CID 86233962

IUPAC5,5-bis(2-triethylsilylethynyl)undecan-6-one
SMILESCCCCCC(=O)C(C#C[Si](CC)(CC)CC)(C#C[Si](CC)(CC)CC)CCCC
InChIInChI=1S/C27H50OSi2/c1-9-17-19-20-26(28)27(21-18-10-2,22-24-29(11-3,12-4)13-5)23-25-30(14-6,15-7)16-8/h9-21H2,1-8H3
InChIKeyMSCTWGCNFXMJQM-UHFFFAOYSA-N
MW446.87 g/mol
LogP8.41
Rot. Bonds14

About 5,5-bis(2-triethylsilylethynyl)undecan-6-one

5,5-bis(2-triethylsilylethynyl)undecan-6-one (PubChem CID 86233962) has the molecular formula C27H50OSi2 and a molecular weight of 446.87 g/mol. Its IUPAC name is 5,5-bis(2-triethylsilylethynyl)undecan-6-one.

Molecular Properties

Compound Name5,5-bis(2-triethylsilylethynyl)undecan-6-one
PubChem CID86233962
Molecular FormulaC27H50OSi2
Molecular Weight446.87 g/mol
Exact Mass446.34
IUPAC Name5,5-bis(2-triethylsilylethynyl)undecan-6-one
SMILESCCCCCC(=O)C(C#C[Si](CC)(CC)CC)(C#C[Si](CC)(CC)CC)CCCC
InChIInChI=1S/C27H50OSi2/c1-9-17-19-20-26(28)27(21-18-10-2,22-24-29(11-3,12-4)13-5)23-25-30(14-6,15-7)16-8/h9-21H2,1-8H3
InChIKeyMSCTWGCNFXMJQM-UHFFFAOYSA-N
XLogP8.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.87
LogP ≤ 58.41
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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Related Compounds

(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
(3S)-3-methyl-1-tri(propan-2-yl)silyldec-1-yn-5-one
CID 135000549
(3S)-3-methyl-3-(5-trimethylsilylpent-4-ynyl)cyclopentan-1-one
CID 162401892
5,5,9-Trimethyl-1-trimethylsilyldecan-2-one
CID 56989741
4-Methyl-4-((trimethylsilyl)ethynyl)cyclohexanone
CID 57523556
4-Butyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one
CID 58388205
4-Propyl-4-(2-trimethylsilylethynyl)cyclohexan-1-one
CID 58388224
1,2-Bis[tert-butyl(dimethyl)silyl]-4,4-dimethyloct-7-yn-1-one
CID 91425086
(2R)-2-[2-[tert-butyl(dimethyl)silyl]ethynyl]-2-methylcyclohexan-1-one
CID 162494719
(2R)-2-methyl-2-(2-triethylsilylethynyl)cyclohexan-1-one
CID 162494851
1-[Dimethyl(trimethylsilyloxy)silyl]-9,9,11-trimethylnonadecane-5,15-dione
CID 168388143

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(2-triethylsilylethynyl)undecan-6-one?
The IUPAC name of 5,5-bis(2-triethylsilylethynyl)undecan-6-one (CID 86233962) is 5,5-bis(2-triethylsilylethynyl)undecan-6-one.
What is the SMILES notation for 5,5-bis(2-triethylsilylethynyl)undecan-6-one?
The canonical SMILES for 5,5-bis(2-triethylsilylethynyl)undecan-6-one is CCCCCC(=O)C(C#C[Si](CC)(CC)CC)(C#C[Si](CC)(CC)CC)CCCC.
What is the InChIKey of 5,5-bis(2-triethylsilylethynyl)undecan-6-one?
The InChIKey is MSCTWGCNFXMJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50OSi2/c1-9-17-19-20-26(28)27(21-18-10-2,22-24-29(11-3,12-4)13-5)23-25-30(14-6,15-7)16-8/h9-21H2,1-8H3.
What are the key properties of 5,5-bis(2-triethylsilylethynyl)undecan-6-one?
5,5-bis(2-triethylsilylethynyl)undecan-6-one has a molecular weight of 446.87 g/mol, XLogP of 8.41, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(2-triethylsilylethynyl)undecan-6-one is sourced from PubChem (CID 86233962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).