tert-butyl 3-oxo-5-trimethylsilylpent-4-ynoate

C12H20O3Si — CID 102291774

IUPACtert-butyl 3-oxo-5-trimethylsilylpent-4-ynoate
SMILESCC(C)(C)OC(=O)CC(=O)C#C[Si](C)(C)C
InChIInChI=1S/C12H20O3Si/c1-12(2,3)15-11(14)9-10(13)7-8-16(4,5)6/h9H2,1-6H3
InChIKeyDRMGVZNDYIVLBI-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.17
Rot. Bonds2

About tert-butyl 3-oxo-5-trimethylsilylpent-4-ynoate

tert-butyl 3-oxo-5-trimethylsilylpent-4-ynoate (PubChem CID 102291774) has the molecular formula C12H20O3Si and a molecular weight of 240.37 g/mol. Its IUPAC name is tert-butyl 3-oxo-5-trimethylsilylpent-4-ynoate.

Molecular Properties

Compound Nametert-butyl 3-oxo-5-trimethylsilylpent-4-ynoate
PubChem CID102291774
Molecular FormulaC12H20O3Si
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Nametert-butyl 3-oxo-5-trimethylsilylpent-4-ynoate
SMILESCC(C)(C)OC(=O)CC(=O)C#C[Si](C)(C)C
InChIInChI=1S/C12H20O3Si/c1-12(2,3)15-11(14)9-10(13)7-8-16(4,5)6/h9H2,1-6H3
InChIKeyDRMGVZNDYIVLBI-UHFFFAOYSA-N
XLogP2.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-5-trimethylsilylpent-4-ynoate?
The IUPAC name of tert-butyl 3-oxo-5-trimethylsilylpent-4-ynoate (CID 102291774) is tert-butyl 3-oxo-5-trimethylsilylpent-4-ynoate.
What is the SMILES notation for tert-butyl 3-oxo-5-trimethylsilylpent-4-ynoate?
The canonical SMILES for tert-butyl 3-oxo-5-trimethylsilylpent-4-ynoate is CC(C)(C)OC(=O)CC(=O)C#C[Si](C)(C)C.
What is the InChIKey of tert-butyl 3-oxo-5-trimethylsilylpent-4-ynoate?
The InChIKey is DRMGVZNDYIVLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3Si/c1-12(2,3)15-11(14)9-10(13)7-8-16(4,5)6/h9H2,1-6H3.
What are the key properties of tert-butyl 3-oxo-5-trimethylsilylpent-4-ynoate?
tert-butyl 3-oxo-5-trimethylsilylpent-4-ynoate has a molecular weight of 240.37 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-5-trimethylsilylpent-4-ynoate is sourced from PubChem (CID 102291774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).