5-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoropent-3-yn-2-one

C11H18F2O2Si — CID 167483890

IUPAC5-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoropent-3-yn-2-one
SMILESCC(C)(C)[Si](C)(C)OCC#CC(=O)C(F)F
InChIInChI=1S/C11H18F2O2Si/c1-11(2,3)16(4,5)15-8-6-7-9(14)10(12)13/h10H,8H2,1-5H3
InChIKeyBGRYVLXUPNTNMO-UHFFFAOYSA-N
MW248.34 g/mol
LogP2.85
Rot. Bonds3

About 5-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoropent-3-yn-2-one

5-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoropent-3-yn-2-one (PubChem CID 167483890) has the molecular formula C11H18F2O2Si and a molecular weight of 248.34 g/mol. Its IUPAC name is 5-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoropent-3-yn-2-one.

Molecular Properties

Compound Name5-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoropent-3-yn-2-one
PubChem CID167483890
Molecular FormulaC11H18F2O2Si
Molecular Weight248.34 g/mol
Exact Mass248.10
IUPAC Name5-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoropent-3-yn-2-one
SMILESCC(C)(C)[Si](C)(C)OCC#CC(=O)C(F)F
InChIInChI=1S/C11H18F2O2Si/c1-11(2,3)16(4,5)15-8-6-7-9(14)10(12)13/h10H,8H2,1-5H3
InChIKeyBGRYVLXUPNTNMO-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoropent-3-yn-2-one?
The IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoropent-3-yn-2-one (CID 167483890) is 5-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoropent-3-yn-2-one.
What is the SMILES notation for 5-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoropent-3-yn-2-one?
The canonical SMILES for 5-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoropent-3-yn-2-one is CC(C)(C)[Si](C)(C)OCC#CC(=O)C(F)F.
What is the InChIKey of 5-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoropent-3-yn-2-one?
The InChIKey is BGRYVLXUPNTNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O2Si/c1-11(2,3)16(4,5)15-8-6-7-9(14)10(12)13/h10H,8H2,1-5H3.
What are the key properties of 5-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoropent-3-yn-2-one?
5-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoropent-3-yn-2-one has a molecular weight of 248.34 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoropent-3-yn-2-one is sourced from PubChem (CID 167483890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).