1-[tert-butyl(dimethyl)silyl]oxynon-4-yn-3-yl 2,2-dimethylpropanoate

C20H38O3Si — CID 24851615

IUPAC1-[tert-butyl(dimethyl)silyl]oxynon-4-yn-3-yl 2,2-dimethylpropanoate
SMILESCCCCC#CC(CCO[Si](C)(C)C(C)(C)C)OC(=O)C(C)(C)C
InChIInChI=1S/C20H38O3Si/c1-10-11-12-13-14-17(23-18(21)19(2,3)4)15-16-22-24(8,9)20(5,6)7/h17H,10-12,15-16H2,1-9H3
InChIKeyQHTRJAKAMYXCNJ-UHFFFAOYSA-N
MW354.61 g/mol
LogP5.55
Rot. Bonds7

About 1-[tert-butyl(dimethyl)silyl]oxynon-4-yn-3-yl 2,2-dimethylpropanoate

1-[tert-butyl(dimethyl)silyl]oxynon-4-yn-3-yl 2,2-dimethylpropanoate (PubChem CID 24851615) has the molecular formula C20H38O3Si and a molecular weight of 354.61 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]oxynon-4-yn-3-yl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name1-[tert-butyl(dimethyl)silyl]oxynon-4-yn-3-yl 2,2-dimethylpropanoate
PubChem CID24851615
Molecular FormulaC20H38O3Si
Molecular Weight354.61 g/mol
Exact Mass354.26
IUPAC Name1-[tert-butyl(dimethyl)silyl]oxynon-4-yn-3-yl 2,2-dimethylpropanoate
SMILESCCCCC#CC(CCO[Si](C)(C)C(C)(C)C)OC(=O)C(C)(C)C
InChIInChI=1S/C20H38O3Si/c1-10-11-12-13-14-17(23-18(21)19(2,3)4)15-16-22-24(8,9)20(5,6)7/h17H,10-12,15-16H2,1-9H3
InChIKeyQHTRJAKAMYXCNJ-UHFFFAOYSA-N
XLogP5.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.61
LogP ≤ 55.55
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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Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxynon-4-yn-3-yl 2,2-dimethylpropanoate?
The IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxynon-4-yn-3-yl 2,2-dimethylpropanoate (CID 24851615) is 1-[tert-butyl(dimethyl)silyl]oxynon-4-yn-3-yl 2,2-dimethylpropanoate.
What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]oxynon-4-yn-3-yl 2,2-dimethylpropanoate?
The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]oxynon-4-yn-3-yl 2,2-dimethylpropanoate is CCCCC#CC(CCO[Si](C)(C)C(C)(C)C)OC(=O)C(C)(C)C.
What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]oxynon-4-yn-3-yl 2,2-dimethylpropanoate?
The InChIKey is QHTRJAKAMYXCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O3Si/c1-10-11-12-13-14-17(23-18(21)19(2,3)4)15-16-22-24(8,9)20(5,6)7/h17H,10-12,15-16H2,1-9H3.
What are the key properties of 1-[tert-butyl(dimethyl)silyl]oxynon-4-yn-3-yl 2,2-dimethylpropanoate?
1-[tert-butyl(dimethyl)silyl]oxynon-4-yn-3-yl 2,2-dimethylpropanoate has a molecular weight of 354.61 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(dimethyl)silyl]oxynon-4-yn-3-yl 2,2-dimethylpropanoate is sourced from PubChem (CID 24851615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).