1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]ethanone

C24H37NO2Si — CID 173181229

IUPAC1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]ethanone
SMILESCN(CC=CC#CC(C)(C)C)CC(=O)c1ccc(O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C24H37NO2Si/c1-23(2,3)17-11-10-12-18-25(7)19-22(26)20-13-15-21(16-14-20)27-28(8,9)24(4,5)6/h10,12-16H,18-19H2,1-9H3
InChIKeyFXGYEEGSODFAHK-UHFFFAOYSA-N
MW399.65 g/mol
LogP5.79
Rot. Bonds7

About 1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]ethanone

1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]ethanone (PubChem CID 173181229) has the molecular formula C24H37NO2Si and a molecular weight of 399.65 g/mol. Its IUPAC name is 1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]ethanone.

Molecular Properties

Compound Name1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]ethanone
PubChem CID173181229
Molecular FormulaC24H37NO2Si
Molecular Weight399.65 g/mol
Exact Mass399.26
IUPAC Name1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]ethanone
SMILESCN(CC=CC#CC(C)(C)C)CC(=O)c1ccc(O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C24H37NO2Si/c1-23(2,3)17-11-10-12-18-25(7)19-22(26)20-13-15-21(16-14-20)27-28(8,9)24(4,5)6/h10,12-16H,18-19H2,1-9H3
InChIKeyFXGYEEGSODFAHK-UHFFFAOYSA-N
XLogP5.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.65
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]ethanone?
The IUPAC name of 1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]ethanone (CID 173181229) is 1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]ethanone.
What is the SMILES notation for 1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]ethanone?
The canonical SMILES for 1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]ethanone is CN(CC=CC#CC(C)(C)C)CC(=O)c1ccc(O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of 1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]ethanone?
The InChIKey is FXGYEEGSODFAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO2Si/c1-23(2,3)17-11-10-12-18-25(7)19-22(26)20-13-15-21(16-14-20)27-28(8,9)24(4,5)6/h10,12-16H,18-19H2,1-9H3.
What are the key properties of 1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]ethanone?
1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]ethanone has a molecular weight of 399.65 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]ethanone is sourced from PubChem (CID 173181229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).