ethyl 6-[tert-butyl(dimethyl)silyl]oxy-8-oxooct-2-ynoate

C16H28O4Si — CID 71512418

IUPACethyl 6-[tert-butyl(dimethyl)silyl]oxy-8-oxooct-2-ynoate
SMILESCCOC(=O)C#CCCC(CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O4Si/c1-7-19-15(18)11-9-8-10-14(12-13-17)20-21(5,6)16(2,3)4/h13-14H,7-8,10,12H2,1-6H3
InChIKeyHRWPVAKKWQJHFO-UHFFFAOYSA-N
MW312.48 g/mol
LogP3.31
Rot. Bonds7

About ethyl 6-[tert-butyl(dimethyl)silyl]oxy-8-oxooct-2-ynoate

ethyl 6-[tert-butyl(dimethyl)silyl]oxy-8-oxooct-2-ynoate (PubChem CID 71512418) has the molecular formula C16H28O4Si and a molecular weight of 312.48 g/mol. Its IUPAC name is ethyl 6-[tert-butyl(dimethyl)silyl]oxy-8-oxooct-2-ynoate.

Molecular Properties

Compound Nameethyl 6-[tert-butyl(dimethyl)silyl]oxy-8-oxooct-2-ynoate
PubChem CID71512418
Molecular FormulaC16H28O4Si
Molecular Weight312.48 g/mol
Exact Mass312.18
IUPAC Nameethyl 6-[tert-butyl(dimethyl)silyl]oxy-8-oxooct-2-ynoate
SMILESCCOC(=O)C#CCCC(CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O4Si/c1-7-19-15(18)11-9-8-10-14(12-13-17)20-21(5,6)16(2,3)4/h13-14H,7-8,10,12H2,1-6H3
InChIKeyHRWPVAKKWQJHFO-UHFFFAOYSA-N
XLogP3.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 6-[tert-butyl(dimethyl)silyl]oxy-8-oxooct-2-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-2-ynoate
CID 75295434
(3R)-3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynal
CID 11218406
(3S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10-methylundecanal
CID 101384249
diethyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enylbutanedioate
CID 11782898
[(3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptan-3-yl] 2-bromopropanoate
CID 16753972
(5S)-5-[tert-butyl(dimethyl)silyl]oxyheptanal
CID 11021146
tert-butyl-dimethyl-[(5S)-1-trimethylsilyldec-1-yn-5-yl]oxysilane
CID 72549741
(3R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxydecanedial
CID 101138351
(2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one
CID 11751320
ethyl 4-formyloxybut-2-ynoate
CID 134897600
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-9-phenylnon-2-enoate
CID 134835436
(2R)-2-[tert-butyl(dimethyl)silyl]oxyhex-5-yn-1-ol
CID 121013901

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[tert-butyl(dimethyl)silyl]oxy-8-oxooct-2-ynoate?
The IUPAC name of ethyl 6-[tert-butyl(dimethyl)silyl]oxy-8-oxooct-2-ynoate (CID 71512418) is ethyl 6-[tert-butyl(dimethyl)silyl]oxy-8-oxooct-2-ynoate.
What is the SMILES notation for ethyl 6-[tert-butyl(dimethyl)silyl]oxy-8-oxooct-2-ynoate?
The canonical SMILES for ethyl 6-[tert-butyl(dimethyl)silyl]oxy-8-oxooct-2-ynoate is CCOC(=O)C#CCCC(CC=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 6-[tert-butyl(dimethyl)silyl]oxy-8-oxooct-2-ynoate?
The InChIKey is HRWPVAKKWQJHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4Si/c1-7-19-15(18)11-9-8-10-14(12-13-17)20-21(5,6)16(2,3)4/h13-14H,7-8,10,12H2,1-6H3.
What are the key properties of ethyl 6-[tert-butyl(dimethyl)silyl]oxy-8-oxooct-2-ynoate?
ethyl 6-[tert-butyl(dimethyl)silyl]oxy-8-oxooct-2-ynoate has a molecular weight of 312.48 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[tert-butyl(dimethyl)silyl]oxy-8-oxooct-2-ynoate is sourced from PubChem (CID 71512418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).