tert-butyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate

C11H11F11O3 — CID 99769672

IUPACtert-butyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate
SMILESCC(C)(C)OC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H11F11O3/c1-6(2,3)25-5(23)24-4-7(12,13)8(14,15)9(16,17)10(18,19)11(20,21)22/h4H2,1-3H3
InChIKeyNYNVBUYFKJOWNL-UHFFFAOYSA-N
MW400.18 g/mol
LogP5.04
Rot. Bonds5

About tert-butyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate

tert-butyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate (PubChem CID 99769672) has the molecular formula C11H11F11O3 and a molecular weight of 400.18 g/mol. Its IUPAC name is tert-butyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate.

Molecular Properties

Compound Nametert-butyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate
PubChem CID99769672
Molecular FormulaC11H11F11O3
Molecular Weight400.18 g/mol
Exact Mass400.05
IUPAC Nametert-butyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate
SMILESCC(C)(C)OC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H11F11O3/c1-6(2,3)25-5(23)24-4-7(12,13)8(14,15)9(16,17)10(18,19)11(20,21)22/h4H2,1-3H3
InChIKeyNYNVBUYFKJOWNL-UHFFFAOYSA-N
XLogP5.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.18
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate?
The IUPAC name of tert-butyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate (CID 99769672) is tert-butyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate.
What is the SMILES notation for tert-butyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate?
The canonical SMILES for tert-butyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate is CC(C)(C)OC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of tert-butyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate?
The InChIKey is NYNVBUYFKJOWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F11O3/c1-6(2,3)25-5(23)24-4-7(12,13)8(14,15)9(16,17)10(18,19)11(20,21)22/h4H2,1-3H3.
What are the key properties of tert-butyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate?
tert-butyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate has a molecular weight of 400.18 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate is sourced from PubChem (CID 99769672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).