bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,3-bis(trimethylsilyl)butanedioate

C16H22F12O4Si2 — CID 85253467

IUPACbis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,3-bis(trimethylsilyl)butanedioate
SMILESC[Si](C)(C)C(C(=O)OC(C(F)(F)F)C(F)(F)F)C(C(=O)OC(C(F)(F)F)C(F)(F)F)[Si](C)(C)C
InChIInChI=1S/C16H22F12O4Si2/c1-33(2,3)7(9(29)31-11(13(17,18)19)14(20,21)22)8(34(4,5)6)10(30)32-12(15(23,24)25)16(26,27)28/h7-8,11-12H,1-6H3
InChIKeyGGZJBMNZEAGZAD-UHFFFAOYSA-N
MW562.50 g/mol
LogP6.48
Rot. Bonds7

About bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,3-bis(trimethylsilyl)butanedioate

bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,3-bis(trimethylsilyl)butanedioate (PubChem CID 85253467) has the molecular formula C16H22F12O4Si2 and a molecular weight of 562.50 g/mol. Its IUPAC name is bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,3-bis(trimethylsilyl)butanedioate.

Molecular Properties

Compound Namebis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,3-bis(trimethylsilyl)butanedioate
PubChem CID85253467
Molecular FormulaC16H22F12O4Si2
Molecular Weight562.50 g/mol
Exact Mass562.09
IUPAC Namebis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,3-bis(trimethylsilyl)butanedioate
SMILESC[Si](C)(C)C(C(=O)OC(C(F)(F)F)C(F)(F)F)C(C(=O)OC(C(F)(F)F)C(F)(F)F)[Si](C)(C)C
InChIInChI=1S/C16H22F12O4Si2/c1-33(2,3)7(9(29)31-11(13(17,18)19)14(20,21)22)8(34(4,5)6)10(30)32-12(15(23,24)25)16(26,27)28/h7-8,11-12H,1-6H3
InChIKeyGGZJBMNZEAGZAD-UHFFFAOYSA-N
XLogP6.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.50
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,3-bis(trimethylsilyl)butanedioate?
The IUPAC name of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,3-bis(trimethylsilyl)butanedioate (CID 85253467) is bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,3-bis(trimethylsilyl)butanedioate.
What is the SMILES notation for bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,3-bis(trimethylsilyl)butanedioate?
The canonical SMILES for bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,3-bis(trimethylsilyl)butanedioate is C[Si](C)(C)C(C(=O)OC(C(F)(F)F)C(F)(F)F)C(C(=O)OC(C(F)(F)F)C(F)(F)F)[Si](C)(C)C.
What is the InChIKey of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,3-bis(trimethylsilyl)butanedioate?
The InChIKey is GGZJBMNZEAGZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F12O4Si2/c1-33(2,3)7(9(29)31-11(13(17,18)19)14(20,21)22)8(34(4,5)6)10(30)32-12(15(23,24)25)16(26,27)28/h7-8,11-12H,1-6H3.
What are the key properties of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,3-bis(trimethylsilyl)butanedioate?
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,3-bis(trimethylsilyl)butanedioate has a molecular weight of 562.50 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,3-bis(trimethylsilyl)butanedioate is sourced from PubChem (CID 85253467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).