methyl 4-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylnon-7-en-2-ynoate

C18H32O3Si — CID 100991015

IUPACmethyl 4-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylnon-7-en-2-ynoate
SMILESCOC(=O)C#CC(C)(CCC=C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O3Si/c1-15(2)11-10-13-18(6,14-12-16(19)20-7)21-22(8,9)17(3,4)5/h11H,10,13H2,1-9H3
InChIKeyISEGVCIBTONQRI-UHFFFAOYSA-N
MW324.54 g/mol
LogP4.69
Rot. Bonds5

About methyl 4-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylnon-7-en-2-ynoate

methyl 4-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylnon-7-en-2-ynoate (PubChem CID 100991015) has the molecular formula C18H32O3Si and a molecular weight of 324.54 g/mol. Its IUPAC name is methyl 4-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylnon-7-en-2-ynoate.

Molecular Properties

Compound Namemethyl 4-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylnon-7-en-2-ynoate
PubChem CID100991015
Molecular FormulaC18H32O3Si
Molecular Weight324.54 g/mol
Exact Mass324.21
IUPAC Namemethyl 4-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylnon-7-en-2-ynoate
SMILESCOC(=O)C#CC(C)(CCC=C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O3Si/c1-15(2)11-10-13-18(6,14-12-16(19)20-7)21-22(8,9)17(3,4)5/h11H,10,13H2,1-9H3
InChIKeyISEGVCIBTONQRI-UHFFFAOYSA-N
XLogP4.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.54
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 methyl 4-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylnon-7-en-2-ynoate?
The IUPAC name of methyl 4-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylnon-7-en-2-ynoate (CID 100991015) is methyl 4-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylnon-7-en-2-ynoate.
What is the SMILES notation for methyl 4-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylnon-7-en-2-ynoate?
The canonical SMILES for methyl 4-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylnon-7-en-2-ynoate is COC(=O)C#CC(C)(CCC=C(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 4-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylnon-7-en-2-ynoate?
The InChIKey is ISEGVCIBTONQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3Si/c1-15(2)11-10-13-18(6,14-12-16(19)20-7)21-22(8,9)17(3,4)5/h11H,10,13H2,1-9H3.
What are the key properties of methyl 4-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylnon-7-en-2-ynoate?
methyl 4-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylnon-7-en-2-ynoate has a molecular weight of 324.54 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylnon-7-en-2-ynoate is sourced from PubChem (CID 100991015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).