ethyl 5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnon-8-en-2-ynoate

C19H34O3Si — CID 101016002

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

About ethyl 5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnon-8-en-2-ynoate

ethyl 5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnon-8-en-2-ynoate (PubChem CID 101016002) has the molecular formula C19H34O3Si and a molecular weight of 338.56 g/mol. Its IUPAC name is ethyl 5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnon-8-en-2-ynoate.

Molecular Properties

Compound Nameethyl 5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnon-8-en-2-ynoate
PubChem CID101016002
Molecular FormulaC19H34O3Si
Molecular Weight338.56 g/mol
Exact Mass338.23
IUPAC Nameethyl 5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnon-8-en-2-ynoate
SMILESC=CCC(C)(C)C(CC#CC(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O3Si/c1-10-15-19(6,7)16(13-12-14-17(20)21-11-2)22-23(8,9)18(3,4)5/h10,16H,1,11,13,15H2,2-9H3
InChIKeyYUISITDVBGCXRX-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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Related Compounds

[1-[3-[Tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]-4,4-dimethylhept-6-en-1-yn-3-yl] acetate
CID 42611999
[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,3-dimethylhept-6-en-2-yl] acetate
CID 134831842
Ethyl 4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnon-8-en-2-ynoate
CID 135072439
methyl (S,E)-2,2,3,3,10,10-hexamethyl-5-(2-methylhex-4-en-2-yl)-4,9,11-trioxa-3-silapentadeca-6,13-diyn-15-oate
CID 145865341
[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate
CID 11081378
[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate
CID 87486348
[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hex-5-ynyl] 2,2-dimethylpropanoate
CID 91868235
methyl (4R,6S)-6-methyl-4-trimethylsilyloxynon-8-en-2-ynoate
CID 10061588
Methyl 4-but-3-enyl-4-triethylsilyloxyoct-7-en-2-ynoate
CID 10593001
Ethyl 10-[tert-butyl(dimethyl)silyl]oxy-11,11,13-trimethyltetradec-13-en-2,8-diynoate
CID 11015277
methyl (4R,6R)-6-methyl-4-trimethylsilyloxynon-8-en-2-ynoate
CID 11054685
7-[Tert-butyl(dimethyl)silyl]oxy-2,8,8-trimethylundec-10-en-4-yn-3-one
CID 11131517

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnon-8-en-2-ynoate?
The IUPAC name of ethyl 5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnon-8-en-2-ynoate (CID 101016002) is ethyl 5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnon-8-en-2-ynoate.
What is the SMILES notation for ethyl 5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnon-8-en-2-ynoate?
The canonical SMILES for ethyl 5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnon-8-en-2-ynoate is C=CCC(C)(C)C(CC#CC(=O)OCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnon-8-en-2-ynoate?
The InChIKey is YUISITDVBGCXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3Si/c1-10-15-19(6,7)16(13-12-14-17(20)21-11-2)22-23(8,9)18(3,4)5/h10,16H,1,11,13,15H2,2-9H3.
What are the key properties of ethyl 5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnon-8-en-2-ynoate?
ethyl 5-[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 5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnon-8-en-2-ynoate is sourced from PubChem (CID 101016002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).