1,1,1,3,3,3-hexafluoropropan-2-yl 4-oxo-2,3-bis(trimethylsilyl)but-3-enoate

C13H20F6O3Si2 — CID 11794939

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-oxo-2,3-bis(trimethylsilyl)but-3-enoate
SMILESC[Si](C)(C)C(=C=O)C(C(=O)OC(C(F)(F)F)C(F)(F)F)[Si](C)(C)C
InChIInChI=1S/C13H20F6O3Si2/c1-23(2,3)8(7-20)9(24(4,5)6)10(21)22-11(12(14,15)16)13(17,18)19/h9,11H,1-6H3
InChIKeySXFJFKSPBDOIDE-UHFFFAOYSA-N
MW394.46 g/mol
LogP4.37
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-oxo-2,3-bis(trimethylsilyl)but-3-enoate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-oxo-2,3-bis(trimethylsilyl)but-3-enoate (PubChem CID 11794939) has the molecular formula C13H20F6O3Si2 and a molecular weight of 394.46 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-oxo-2,3-bis(trimethylsilyl)but-3-enoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-oxo-2,3-bis(trimethylsilyl)but-3-enoate
PubChem CID11794939
Molecular FormulaC13H20F6O3Si2
Molecular Weight394.46 g/mol
Exact Mass394.09
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-oxo-2,3-bis(trimethylsilyl)but-3-enoate
SMILESC[Si](C)(C)C(=C=O)C(C(=O)OC(C(F)(F)F)C(F)(F)F)[Si](C)(C)C
InChIInChI=1S/C13H20F6O3Si2/c1-23(2,3)8(7-20)9(24(4,5)6)10(21)22-11(12(14,15)16)13(17,18)19/h9,11H,1-6H3
InChIKeySXFJFKSPBDOIDE-UHFFFAOYSA-N
XLogP4.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,2,2-Trifluoroacetyl) 4-oxo-2,3-bis(trimethylsilyl)but-3-enoate
CID 9974529
Propan-2-yl 4-oxo-2,3-bis(trimethylsilyl)but-3-enoate
CID 14979605
Ethyl 4,4-difluoro-3-triethylsilylbut-3-enoate
CID 71652265
Ethyl 4,4-difluoro-3-triethylsilyloxybut-3-enoate
CID 102120781

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-oxo-2,3-bis(trimethylsilyl)but-3-enoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-oxo-2,3-bis(trimethylsilyl)but-3-enoate (CID 11794939) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-oxo-2,3-bis(trimethylsilyl)but-3-enoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-oxo-2,3-bis(trimethylsilyl)but-3-enoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-oxo-2,3-bis(trimethylsilyl)but-3-enoate is C[Si](C)(C)C(=C=O)C(C(=O)OC(C(F)(F)F)C(F)(F)F)[Si](C)(C)C.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-oxo-2,3-bis(trimethylsilyl)but-3-enoate?
The InChIKey is SXFJFKSPBDOIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F6O3Si2/c1-23(2,3)8(7-20)9(24(4,5)6)10(21)22-11(12(14,15)16)13(17,18)19/h9,11H,1-6H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-oxo-2,3-bis(trimethylsilyl)but-3-enoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-oxo-2,3-bis(trimethylsilyl)but-3-enoate has a molecular weight of 394.46 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-oxo-2,3-bis(trimethylsilyl)but-3-enoate is sourced from PubChem (CID 11794939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).