tert-butyl 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate

C11H13F9O3 — CID 99769673

IUPACtert-butyl 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate
SMILESCC(C)(C)OC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H13F9O3/c1-7(2,3)23-6(21)22-5-4-8(12,13)9(14,15)10(16,17)11(18,19)20/h4-5H2,1-3H3
InChIKeyXCCWGPMIEPOYAO-UHFFFAOYSA-N
MW364.20 g/mol
LogP4.80
Rot. Bonds5

About tert-butyl 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate

tert-butyl 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate (PubChem CID 99769673) has the molecular formula C11H13F9O3 and a molecular weight of 364.20 g/mol. Its IUPAC name is tert-butyl 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate.

Molecular Properties

Compound Nametert-butyl 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate
PubChem CID99769673
Molecular FormulaC11H13F9O3
Molecular Weight364.20 g/mol
Exact Mass364.07
IUPAC Nametert-butyl 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate
SMILESCC(C)(C)OC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H13F9O3/c1-7(2,3)23-6(21)22-5-4-8(12,13)9(14,15)10(16,17)11(18,19)20/h4-5H2,1-3H3
InChIKeyXCCWGPMIEPOYAO-UHFFFAOYSA-N
XLogP4.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 54.80
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 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate?
The IUPAC name of tert-butyl 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate (CID 99769673) is tert-butyl 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate.
What is the SMILES notation for tert-butyl 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate?
The canonical SMILES for tert-butyl 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate is CC(C)(C)OC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of tert-butyl 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate?
The InChIKey is XCCWGPMIEPOYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F9O3/c1-7(2,3)23-6(21)22-5-4-8(12,13)9(14,15)10(16,17)11(18,19)20/h4-5H2,1-3H3.
What are the key properties of tert-butyl 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate?
tert-butyl 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate has a molecular weight of 364.20 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate is sourced from PubChem (CID 99769673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).