4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-1-yn-3-one

C14H26O3Si — CID 102020462

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-1-yn-3-one
SMILESC#CC(=O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)CO
InChIInChI=1S/C14H26O3Si/c1-9-11(16)12(14(5,6)10-15)17-18(7,8)13(2,3)4/h1,12,15H,10H2,2-8H3
InChIKeyZKYIVBLYANVOBH-UHFFFAOYSA-N
MW270.44 g/mol
LogP2.60
Rot. Bonds5

About 4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-1-yn-3-one

4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-1-yn-3-one (PubChem CID 102020462) has the molecular formula C14H26O3Si and a molecular weight of 270.44 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-1-yn-3-one.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-1-yn-3-one
PubChem CID102020462
Molecular FormulaC14H26O3Si
Molecular Weight270.44 g/mol
Exact Mass270.17
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-1-yn-3-one
SMILESC#CC(=O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)CO
InChIInChI=1S/C14H26O3Si/c1-9-11(16)12(14(5,6)10-15)17-18(7,8)13(2,3)4/h1,12,15H,10H2,2-8H3
InChIKeyZKYIVBLYANVOBH-UHFFFAOYSA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-1-yn-3-one?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-1-yn-3-one (CID 102020462) is 4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-1-yn-3-one.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-1-yn-3-one?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-1-yn-3-one is C#CC(=O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)CO.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-1-yn-3-one?
The InChIKey is ZKYIVBLYANVOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3Si/c1-9-11(16)12(14(5,6)10-15)17-18(7,8)13(2,3)4/h1,12,15H,10H2,2-8H3.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-1-yn-3-one?
4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-1-yn-3-one has a molecular weight of 270.44 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-1-yn-3-one is sourced from PubChem (CID 102020462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).