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

C12H20F2O2Si — CID 165125046

IUPAC6-[tert-butyl(dimethyl)silyl]oxy-1,1-difluorohex-3-yn-2-one
SMILESCC(C)(C)[Si](C)(C)OCCC#CC(=O)C(F)F
InChIInChI=1S/C12H20F2O2Si/c1-12(2,3)17(4,5)16-9-7-6-8-10(15)11(13)14/h11H,7,9H2,1-5H3
InChIKeyNGSFUGCVRYWDHZ-UHFFFAOYSA-N
MW262.37 g/mol
LogP3.24
Rot. Bonds4

About 6-[tert-butyl(dimethyl)silyl]oxy-1,1-difluorohex-3-yn-2-one

6-[tert-butyl(dimethyl)silyl]oxy-1,1-difluorohex-3-yn-2-one (PubChem CID 165125046) has the molecular formula C12H20F2O2Si and a molecular weight of 262.37 g/mol. Its IUPAC name is 6-[tert-butyl(dimethyl)silyl]oxy-1,1-difluorohex-3-yn-2-one.

Molecular Properties

Compound Name6-[tert-butyl(dimethyl)silyl]oxy-1,1-difluorohex-3-yn-2-one
PubChem CID165125046
Molecular FormulaC12H20F2O2Si
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Name6-[tert-butyl(dimethyl)silyl]oxy-1,1-difluorohex-3-yn-2-one
SMILESCC(C)(C)[Si](C)(C)OCCC#CC(=O)C(F)F
InChIInChI=1S/C12H20F2O2Si/c1-12(2,3)17(4,5)16-9-7-6-8-10(15)11(13)14/h11H,7,9H2,1-5H3
InChIKeyNGSFUGCVRYWDHZ-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-[tert-butyl(dimethyl)silyl]oxy-1,1-difluorohex-3-yn-2-one?
The IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-1,1-difluorohex-3-yn-2-one (CID 165125046) is 6-[tert-butyl(dimethyl)silyl]oxy-1,1-difluorohex-3-yn-2-one.
What is the SMILES notation for 6-[tert-butyl(dimethyl)silyl]oxy-1,1-difluorohex-3-yn-2-one?
The canonical SMILES for 6-[tert-butyl(dimethyl)silyl]oxy-1,1-difluorohex-3-yn-2-one is CC(C)(C)[Si](C)(C)OCCC#CC(=O)C(F)F.
What is the InChIKey of 6-[tert-butyl(dimethyl)silyl]oxy-1,1-difluorohex-3-yn-2-one?
The InChIKey is NGSFUGCVRYWDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2O2Si/c1-12(2,3)17(4,5)16-9-7-6-8-10(15)11(13)14/h11H,7,9H2,1-5H3.
What are the key properties of 6-[tert-butyl(dimethyl)silyl]oxy-1,1-difluorohex-3-yn-2-one?
6-[tert-butyl(dimethyl)silyl]oxy-1,1-difluorohex-3-yn-2-one has a molecular weight of 262.37 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[tert-butyl(dimethyl)silyl]oxy-1,1-difluorohex-3-yn-2-one is sourced from PubChem (CID 165125046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).