ethyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-2-ynoate

C20H40O4Si2 — CID 75295434

IUPACethyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-2-ynoate
SMILESCCOC(=O)C#CC(CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O4Si2/c1-12-22-18(21)14-13-17(24-26(10,11)20(5,6)7)15-16-23-25(8,9)19(2,3)4/h17H,12,15-16H2,1-11H3
InChIKeyYZZVOTMRAPNBOM-UHFFFAOYSA-N
MW400.71 g/mol
LogP5.36
Rot. Bonds7

About ethyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-2-ynoate

ethyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-2-ynoate (PubChem CID 75295434) has the molecular formula C20H40O4Si2 and a molecular weight of 400.71 g/mol. Its IUPAC name is ethyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-2-ynoate.

Molecular Properties

Compound Nameethyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-2-ynoate
PubChem CID75295434
Molecular FormulaC20H40O4Si2
Molecular Weight400.71 g/mol
Exact Mass400.25
IUPAC Nameethyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-2-ynoate
SMILESCCOC(=O)C#CC(CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O4Si2/c1-12-22-18(21)14-13-17(24-26(10,11)20(5,6)7)15-16-23-25(8,9)19(2,3)4/h17H,12,15-16H2,1-11H3
InChIKeyYZZVOTMRAPNBOM-UHFFFAOYSA-N
XLogP5.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.71
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpentanoate
CID 101084181
ethyl 6-[tert-butyl(dimethyl)silyl]oxy-8-oxooct-2-ynoate
CID 71512418
ethyl (2S,3R)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoate
CID 11210874
ethyl 2-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]propanoate
CID 140844510
ethyl (4S)-4-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynoate
CID 11224692
ethyl (4S)-4-[(4S,5S)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynoate
CID 134931238
2-amino-4-[tert-butyl(dimethyl)silyl]oxybutanoic acid;butanoic acid
CID 162143782
ethyl (5S,8E,10E,12R)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-8,10-dien-6-ynoate
CID 58373585
(3S)-5-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylpent-1-yn-3-ol
CID 15363416
(3R,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxyhexan-2-one
CID 16756247
ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]acetate
CID 10660119
ethyl (E)-6-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 10826090

Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-2-ynoate?
The IUPAC name of ethyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-2-ynoate (CID 75295434) is ethyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-2-ynoate.
What is the SMILES notation for ethyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-2-ynoate?
The canonical SMILES for ethyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-2-ynoate is CCOC(=O)C#CC(CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-2-ynoate?
The InChIKey is YZZVOTMRAPNBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O4Si2/c1-12-22-18(21)14-13-17(24-26(10,11)20(5,6)7)15-16-23-25(8,9)19(2,3)4/h17H,12,15-16H2,1-11H3.
What are the key properties of ethyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-2-ynoate?
ethyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-2-ynoate has a molecular weight of 400.71 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-2-ynoate is sourced from PubChem (CID 75295434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).