ethyl 4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnon-8-en-2-ynoate

C19H34O3Si — CID 135072439

IUPACethyl 4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnon-8-en-2-ynoate
SMILESC=CCC(C)(C)CC(C#CC(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O3Si/c1-10-14-19(6,7)15-16(12-13-17(20)21-11-2)22-23(8,9)18(3,4)5/h10,16H,1,11,14-15H2,2-9H3
InChIKeyIALIBRAHLRPOHK-UHFFFAOYSA-N
MW338.56 g/mol
LogP4.94
Rot. Bonds7

About ethyl 4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnon-8-en-2-ynoate

ethyl 4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnon-8-en-2-ynoate (PubChem CID 135072439) has the molecular formula C19H34O3Si and a molecular weight of 338.56 g/mol. Its IUPAC name is ethyl 4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnon-8-en-2-ynoate.

Molecular Properties

Compound Nameethyl 4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnon-8-en-2-ynoate
PubChem CID135072439
Molecular FormulaC19H34O3Si
Molecular Weight338.56 g/mol
Exact Mass338.23
IUPAC Nameethyl 4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnon-8-en-2-ynoate
SMILESC=CCC(C)(C)CC(C#CC(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O3Si/c1-10-14-19(6,7)15-16(12-13-17(20)21-11-2)22-23(8,9)18(3,4)5/h10,16H,1,11,14-15H2,2-9H3
InChIKeyIALIBRAHLRPOHK-UHFFFAOYSA-N
XLogP4.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.56
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnon-8-en-2-ynoate?
The IUPAC name of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnon-8-en-2-ynoate (CID 135072439) is ethyl 4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnon-8-en-2-ynoate.
What is the SMILES notation for ethyl 4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnon-8-en-2-ynoate?
The canonical SMILES for ethyl 4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnon-8-en-2-ynoate is C=CCC(C)(C)CC(C#CC(=O)OCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnon-8-en-2-ynoate?
The InChIKey is IALIBRAHLRPOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3Si/c1-10-14-19(6,7)15-16(12-13-17(20)21-11-2)22-23(8,9)18(3,4)5/h10,16H,1,11,14-15H2,2-9H3.
What are the key properties of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnon-8-en-2-ynoate?
ethyl 4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnon-8-en-2-ynoate has a molecular weight of 338.56 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnon-8-en-2-ynoate is sourced from PubChem (CID 135072439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).