ethyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-8-trimethylsilyloct-2-en-7-ynoate

C21H40O3Si2 — CID 11429396

IUPACethyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-8-trimethylsilyloct-2-en-7-ynoate
SMILESCCOC(=O)/C=C/CC(C)(C)C(C#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O3Si2/c1-12-23-19(22)14-13-16-21(5,6)18(15-17-25(7,8)9)24-26(10,11)20(2,3)4/h13-14,18H,12,16H2,1-11H3/b14-13+
InChIKeySWMSLMLTMILJIB-BUHFOSPRSA-N
MW396.72 g/mol
LogP5.79
Rot. Bonds7

About ethyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-8-trimethylsilyloct-2-en-7-ynoate

ethyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-8-trimethylsilyloct-2-en-7-ynoate (PubChem CID 11429396) has the molecular formula C21H40O3Si2 and a molecular weight of 396.72 g/mol. Its IUPAC name is ethyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-8-trimethylsilyloct-2-en-7-ynoate.

Molecular Properties

Compound Nameethyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-8-trimethylsilyloct-2-en-7-ynoate
PubChem CID11429396
Molecular FormulaC21H40O3Si2
Molecular Weight396.72 g/mol
Exact Mass396.25
IUPAC Nameethyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-8-trimethylsilyloct-2-en-7-ynoate
SMILESCCOC(=O)/C=C/CC(C)(C)C(C#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O3Si2/c1-12-23-19(22)14-13-16-21(5,6)18(15-17-25(7,8)9)24-26(10,11)20(2,3)4/h13-14,18H,12,16H2,1-11H3/b14-13+
InChIKeySWMSLMLTMILJIB-BUHFOSPRSA-N
XLogP5.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.72
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-3-ethyl-2-(2-trimethylsilylethynyl)-2,3-dihydropyran-6-one
CID 177395193
ethyl (E,4S)-5,5-dimethyl-4-triethylsilyloxyhex-2-enoate
CID 5468978
ethyl (E,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enoate
CID 11825882
ethyl (2E,7Z)-5,5-dimethyl-10-trimethylsilyldeca-2,7-dienoate
CID 14617539
2-trimethylsilylethyl (E,4S,5R)-4-methyl-5-tri(propan-2-yl)silyloxyhept-2-en-6-ynoate
CID 15834601
[1-[3-[Tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]-4,4-dimethylhept-6-en-1-yn-3-yl] acetate
CID 42611999
ethyl (E,5S)-5-[2-tri(propan-2-yl)silylethynyl]oct-2-enoate
CID 102307578
(3E,5R,8S,13S,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5,13,14-trimethyl-5-triethylsilyloxy-1-oxacyclotetradec-3-en-9-yn-2-one
CID 122375848
ethyl (E,5R)-5-[2-tri(propan-2-yl)silylethynyl]oct-2-enoate
CID 134843633
methyl (Z,6R)-6-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-5,5-dimethylnon-2-en-7-ynoate
CID 134887316
methyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylhept-2-enoate
CID 134943934
methyl (2E)-8-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethylundeca-2,9-dien-4-ynoate
CID 134969842

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-8-trimethylsilyloct-2-en-7-ynoate?
The IUPAC name of ethyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-8-trimethylsilyloct-2-en-7-ynoate (CID 11429396) is ethyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-8-trimethylsilyloct-2-en-7-ynoate.
What is the SMILES notation for ethyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-8-trimethylsilyloct-2-en-7-ynoate?
The canonical SMILES for ethyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-8-trimethylsilyloct-2-en-7-ynoate is CCOC(=O)/C=C/CC(C)(C)C(C#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-8-trimethylsilyloct-2-en-7-ynoate?
The InChIKey is SWMSLMLTMILJIB-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H40O3Si2/c1-12-23-19(22)14-13-16-21(5,6)18(15-17-25(7,8)9)24-26(10,11)20(2,3)4/h13-14,18H,12,16H2,1-11H3/b14-13+.
What are the key properties of ethyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-8-trimethylsilyloct-2-en-7-ynoate?
ethyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-8-trimethylsilyloct-2-en-7-ynoate has a molecular weight of 396.72 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 ethyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-8-trimethylsilyloct-2-en-7-ynoate is sourced from PubChem (CID 11429396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).