ethyl (E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-en-8-ynoate

C20H36O3Si — CID 10926239

IUPACethyl (E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-en-8-ynoate
SMILESC#CC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)C(=O)OCC
InChIInChI=1S/C20H36O3Si/c1-11-13-15(3)18(23-24(9,10)20(6,7)8)16(4)14-17(5)19(21)22-12-2/h1,14-16,18H,12-13H2,2-10H3/b17-14+/t15-,16+,18-/m0/s1
InChIKeyGYLDKKJUDSXHFK-LGWRLIGDSA-N
MW352.59 g/mol
LogP5.18
Rot. Bonds8

About ethyl (E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-en-8-ynoate

ethyl (E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-en-8-ynoate (PubChem CID 10926239) has the molecular formula C20H36O3Si and a molecular weight of 352.59 g/mol. Its IUPAC name is ethyl (E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-en-8-ynoate.

Molecular Properties

Compound Nameethyl (E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-en-8-ynoate
PubChem CID10926239
Molecular FormulaC20H36O3Si
Molecular Weight352.59 g/mol
Exact Mass352.24
IUPAC Nameethyl (E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-en-8-ynoate
SMILESC#CC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)C(=O)OCC
InChIInChI=1S/C20H36O3Si/c1-11-13-15(3)18(23-24(9,10)20(6,7)8)16(4)14-17(5)19(21)22-12-2/h1,14-16,18H,12-13H2,2-10H3/b17-14+/t15-,16+,18-/m0/s1
InChIKeyGYLDKKJUDSXHFK-LGWRLIGDSA-N
XLogP5.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.59
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-en-8-ynoate?
The IUPAC name of ethyl (E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-en-8-ynoate (CID 10926239) is ethyl (E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-en-8-ynoate.
What is the SMILES notation for ethyl (E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-en-8-ynoate?
The canonical SMILES for ethyl (E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-en-8-ynoate is C#CC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)C(=O)OCC.
What is the InChIKey of ethyl (E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-en-8-ynoate?
The InChIKey is GYLDKKJUDSXHFK-LGWRLIGDSA-N. The full InChI is InChI=1S/C20H36O3Si/c1-11-13-15(3)18(23-24(9,10)20(6,7)8)16(4)14-17(5)19(21)22-12-2/h1,14-16,18H,12-13H2,2-10H3/b17-14+/t15-,16+,18-/m0/s1.
What are the key properties of ethyl (E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-en-8-ynoate?
ethyl (E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-en-8-ynoate has a molecular weight of 352.59 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-en-8-ynoate is sourced from PubChem (CID 10926239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).