ethyl 8-[tert-butyl(dimethyl)silyl]oxyoct-2-ynoate

C16H30O3Si — CID 138375704

IUPACethyl 8-[tert-butyl(dimethyl)silyl]oxyoct-2-ynoate
SMILESCCOC(=O)C#CCCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O3Si/c1-7-18-15(17)13-11-9-8-10-12-14-19-20(5,6)16(2,3)4/h7-10,12,14H2,1-6H3
InChIKeyJGCUFVGLUDVHIQ-UHFFFAOYSA-N
MW298.50 g/mol
LogP4.14
Rot. Bonds7

About ethyl 8-[tert-butyl(dimethyl)silyl]oxyoct-2-ynoate

ethyl 8-[tert-butyl(dimethyl)silyl]oxyoct-2-ynoate (PubChem CID 138375704) has the molecular formula C16H30O3Si and a molecular weight of 298.50 g/mol. Its IUPAC name is ethyl 8-[tert-butyl(dimethyl)silyl]oxyoct-2-ynoate.

Molecular Properties

Compound Nameethyl 8-[tert-butyl(dimethyl)silyl]oxyoct-2-ynoate
PubChem CID138375704
Molecular FormulaC16H30O3Si
Molecular Weight298.50 g/mol
Exact Mass298.20
IUPAC Nameethyl 8-[tert-butyl(dimethyl)silyl]oxyoct-2-ynoate
SMILESCCOC(=O)C#CCCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O3Si/c1-7-18-15(17)13-11-9-8-10-12-14-19-20(5,6)16(2,3)4/h7-10,12,14H2,1-6H3
InChIKeyJGCUFVGLUDVHIQ-UHFFFAOYSA-N
XLogP4.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[tert-butyl(dimethyl)silyl]oxyoct-2-ynoate?
The IUPAC name of ethyl 8-[tert-butyl(dimethyl)silyl]oxyoct-2-ynoate (CID 138375704) is ethyl 8-[tert-butyl(dimethyl)silyl]oxyoct-2-ynoate.
What is the SMILES notation for ethyl 8-[tert-butyl(dimethyl)silyl]oxyoct-2-ynoate?
The canonical SMILES for ethyl 8-[tert-butyl(dimethyl)silyl]oxyoct-2-ynoate is CCOC(=O)C#CCCCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 8-[tert-butyl(dimethyl)silyl]oxyoct-2-ynoate?
The InChIKey is JGCUFVGLUDVHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3Si/c1-7-18-15(17)13-11-9-8-10-12-14-19-20(5,6)16(2,3)4/h7-10,12,14H2,1-6H3.
What are the key properties of ethyl 8-[tert-butyl(dimethyl)silyl]oxyoct-2-ynoate?
ethyl 8-[tert-butyl(dimethyl)silyl]oxyoct-2-ynoate has a molecular weight of 298.50 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[tert-butyl(dimethyl)silyl]oxyoct-2-ynoate is sourced from PubChem (CID 138375704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).