methyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-9,9,9-trideuterio-4,8-dimethylnon-7-en-2-ynoate

C18H32O3Si — CID 101181783

IUPACmethyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-9,9,9-trideuterio-4,8-dimethylnon-7-en-2-ynoate
SMILES[2H]C([2H])([2H])/C(C)=C/CCC(C)(C#CC(=O)OC)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/i1D3/b15-11-
InChIKeyISEGVCIBTONQRI-BORNIKESSA-N
MW327.56 g/mol
LogP4.69
Rot. Bonds6

About methyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-9,9,9-trideuterio-4,8-dimethylnon-7-en-2-ynoate

methyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-9,9,9-trideuterio-4,8-dimethylnon-7-en-2-ynoate (PubChem CID 101181783) has the molecular formula C18H32O3Si and a molecular weight of 327.56 g/mol. Its IUPAC name is methyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-9,9,9-trideuterio-4,8-dimethylnon-7-en-2-ynoate.

Molecular Properties

Compound Namemethyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-9,9,9-trideuterio-4,8-dimethylnon-7-en-2-ynoate
PubChem CID101181783
Molecular FormulaC18H32O3Si
Molecular Weight327.56 g/mol
Exact Mass327.23
IUPAC Namemethyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-9,9,9-trideuterio-4,8-dimethylnon-7-en-2-ynoate
SMILES[2H]C([2H])([2H])/C(C)=C/CCC(C)(C#CC(=O)OC)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/i1D3/b15-11-
InChIKeyISEGVCIBTONQRI-BORNIKESSA-N
XLogP4.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.56
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 (E)-4-[tert-butyl(dimethyl)silyl]oxy-9,9,9-trideuterio-4,8-dimethylnon-7-en-2-ynoate?
The IUPAC name of methyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-9,9,9-trideuterio-4,8-dimethylnon-7-en-2-ynoate (CID 101181783) is methyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-9,9,9-trideuterio-4,8-dimethylnon-7-en-2-ynoate.
What is the SMILES notation for methyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-9,9,9-trideuterio-4,8-dimethylnon-7-en-2-ynoate?
The canonical SMILES for methyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-9,9,9-trideuterio-4,8-dimethylnon-7-en-2-ynoate is [2H]C([2H])([2H])/C(C)=C/CCC(C)(C#CC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-9,9,9-trideuterio-4,8-dimethylnon-7-en-2-ynoate?
The InChIKey is ISEGVCIBTONQRI-BORNIKESSA-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/i1D3/b15-11-.
What are the key properties of methyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-9,9,9-trideuterio-4,8-dimethylnon-7-en-2-ynoate?
methyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-9,9,9-trideuterio-4,8-dimethylnon-7-en-2-ynoate has a molecular weight of 327.56 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-9,9,9-trideuterio-4,8-dimethylnon-7-en-2-ynoate is sourced from PubChem (CID 101181783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).