6,8-bis(2,2,2-trifluoro-1-trimethylsilyloxyethyl)tridecan-7-one

C23H44F6O3Si2 — CID 152510567

IUPAC6,8-bis(2,2,2-trifluoro-1-trimethylsilyloxyethyl)tridecan-7-one
SMILESCCCCCC(C(=O)C(CCCCC)C(O[Si](C)(C)C)C(F)(F)F)C(O[Si](C)(C)C)C(F)(F)F
InChIInChI=1S/C23H44F6O3Si2/c1-9-11-13-15-17(20(22(24,25)26)31-33(3,4)5)19(30)18(16-14-12-10-2)21(23(27,28)29)32-34(6,7)8/h17-18,20-21H,9-16H2,1-8H3
InChIKeyYFKJRNLVKBXAEK-UHFFFAOYSA-N
MW538.76 g/mol
LogP8.51
Rot. Bonds16

About 6,8-bis(2,2,2-trifluoro-1-trimethylsilyloxyethyl)tridecan-7-one

6,8-bis(2,2,2-trifluoro-1-trimethylsilyloxyethyl)tridecan-7-one (PubChem CID 152510567) has the molecular formula C23H44F6O3Si2 and a molecular weight of 538.76 g/mol. Its IUPAC name is 6,8-bis(2,2,2-trifluoro-1-trimethylsilyloxyethyl)tridecan-7-one.

Molecular Properties

Compound Name6,8-bis(2,2,2-trifluoro-1-trimethylsilyloxyethyl)tridecan-7-one
PubChem CID152510567
Molecular FormulaC23H44F6O3Si2
Molecular Weight538.76 g/mol
Exact Mass538.27
IUPAC Name6,8-bis(2,2,2-trifluoro-1-trimethylsilyloxyethyl)tridecan-7-one
SMILESCCCCCC(C(=O)C(CCCCC)C(O[Si](C)(C)C)C(F)(F)F)C(O[Si](C)(C)C)C(F)(F)F
InChIInChI=1S/C23H44F6O3Si2/c1-9-11-13-15-17(20(22(24,25)26)31-33(3,4)5)19(30)18(16-14-12-10-2)21(23(27,28)29)32-34(6,7)8/h17-18,20-21H,9-16H2,1-8H3
InChIKeyYFKJRNLVKBXAEK-UHFFFAOYSA-N
XLogP8.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.76
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-bis(2,2,2-trifluoro-1-trimethylsilyloxyethyl)tridecan-7-one?
The IUPAC name of 6,8-bis(2,2,2-trifluoro-1-trimethylsilyloxyethyl)tridecan-7-one (CID 152510567) is 6,8-bis(2,2,2-trifluoro-1-trimethylsilyloxyethyl)tridecan-7-one.
What is the SMILES notation for 6,8-bis(2,2,2-trifluoro-1-trimethylsilyloxyethyl)tridecan-7-one?
The canonical SMILES for 6,8-bis(2,2,2-trifluoro-1-trimethylsilyloxyethyl)tridecan-7-one is CCCCCC(C(=O)C(CCCCC)C(O[Si](C)(C)C)C(F)(F)F)C(O[Si](C)(C)C)C(F)(F)F.
What is the InChIKey of 6,8-bis(2,2,2-trifluoro-1-trimethylsilyloxyethyl)tridecan-7-one?
The InChIKey is YFKJRNLVKBXAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44F6O3Si2/c1-9-11-13-15-17(20(22(24,25)26)31-33(3,4)5)19(30)18(16-14-12-10-2)21(23(27,28)29)32-34(6,7)8/h17-18,20-21H,9-16H2,1-8H3.
What are the key properties of 6,8-bis(2,2,2-trifluoro-1-trimethylsilyloxyethyl)tridecan-7-one?
6,8-bis(2,2,2-trifluoro-1-trimethylsilyloxyethyl)tridecan-7-one has a molecular weight of 538.76 g/mol, XLogP of 8.51, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis(2,2,2-trifluoro-1-trimethylsilyloxyethyl)tridecan-7-one is sourced from PubChem (CID 152510567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).