ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylocta-6,7-dien-2-ynoate

C18H30O3Si — CID 101342106

IUPACethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylocta-6,7-dien-2-ynoate
SMILESC=C=CC(C)(C)C(C#CC(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30O3Si/c1-10-14-18(6,7)15(12-13-16(19)20-11-2)21-22(8,9)17(3,4)5/h14-15H,1,11H2,2-9H3
InChIKeyWCJYDBFGSHRUGF-UHFFFAOYSA-N
MW322.52 g/mol
LogP4.31
Rot. Bonds5

About ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylocta-6,7-dien-2-ynoate

ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylocta-6,7-dien-2-ynoate (PubChem CID 101342106) has the molecular formula C18H30O3Si and a molecular weight of 322.52 g/mol. Its IUPAC name is ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylocta-6,7-dien-2-ynoate.

Molecular Properties

Compound Nameethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylocta-6,7-dien-2-ynoate
PubChem CID101342106
Molecular FormulaC18H30O3Si
Molecular Weight322.52 g/mol
Exact Mass322.20
IUPAC Nameethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylocta-6,7-dien-2-ynoate
SMILESC=C=CC(C)(C)C(C#CC(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30O3Si/c1-10-14-18(6,7)15(12-13-16(19)20-11-2)21-22(8,9)17(3,4)5/h14-15H,1,11H2,2-9H3
InChIKeyWCJYDBFGSHRUGF-UHFFFAOYSA-N
XLogP4.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylocta-6,7-dien-2-ynoate?
The IUPAC name of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylocta-6,7-dien-2-ynoate (CID 101342106) is ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylocta-6,7-dien-2-ynoate.
What is the SMILES notation for ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylocta-6,7-dien-2-ynoate?
The canonical SMILES for ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylocta-6,7-dien-2-ynoate is C=C=CC(C)(C)C(C#CC(=O)OCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylocta-6,7-dien-2-ynoate?
The InChIKey is WCJYDBFGSHRUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3Si/c1-10-14-18(6,7)15(12-13-16(19)20-11-2)21-22(8,9)17(3,4)5/h14-15H,1,11H2,2-9H3.
What are the key properties of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylocta-6,7-dien-2-ynoate?
ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylocta-6,7-dien-2-ynoate has a molecular weight of 322.52 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylocta-6,7-dien-2-ynoate is sourced from PubChem (CID 101342106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).