methyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoropropoxy)propoxy]propyl] carbonate

C11H8F14O5 — CID 122450404

IUPACmethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoropropoxy)propoxy]propyl] carbonate
SMILESCOC(=O)OCC(F)(OC(F)(F)C(F)(OC(F)(F)C(C)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H8F14O5/c1-5(12,13)10(22,23)30-7(15,9(19,20)21)11(24,25)29-6(14,8(16,17)18)3-28-4(26)27-2/h3H2,1-2H3
InChIKeyRQTMQZHKZLERGJ-UHFFFAOYSA-N
MW486.15 g/mol
LogP5.10
Rot. Bonds8

About methyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoropropoxy)propoxy]propyl] carbonate

methyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoropropoxy)propoxy]propyl] carbonate (PubChem CID 122450404) has the molecular formula C11H8F14O5 and a molecular weight of 486.15 g/mol. Its IUPAC name is methyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoropropoxy)propoxy]propyl] carbonate.

Molecular Properties

Compound Namemethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoropropoxy)propoxy]propyl] carbonate
PubChem CID122450404
Molecular FormulaC11H8F14O5
Molecular Weight486.15 g/mol
Exact Mass486.01
IUPAC Namemethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoropropoxy)propoxy]propyl] carbonate
SMILESCOC(=O)OCC(F)(OC(F)(F)C(F)(OC(F)(F)C(C)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H8F14O5/c1-5(12,13)10(22,23)30-7(15,9(19,20)21)11(24,25)29-6(14,8(16,17)18)3-28-4(26)27-2/h3H2,1-2H3
InChIKeyRQTMQZHKZLERGJ-UHFFFAOYSA-N
XLogP5.10
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.15
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoropropoxy)propoxy]propyl] carbonate?
The IUPAC name of methyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoropropoxy)propoxy]propyl] carbonate (CID 122450404) is methyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoropropoxy)propoxy]propyl] carbonate.
What is the SMILES notation for methyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoropropoxy)propoxy]propyl] carbonate?
The canonical SMILES for methyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoropropoxy)propoxy]propyl] carbonate is COC(=O)OCC(F)(OC(F)(F)C(F)(OC(F)(F)C(C)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoropropoxy)propoxy]propyl] carbonate?
The InChIKey is RQTMQZHKZLERGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F14O5/c1-5(12,13)10(22,23)30-7(15,9(19,20)21)11(24,25)29-6(14,8(16,17)18)3-28-4(26)27-2/h3H2,1-2H3.
What are the key properties of methyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoropropoxy)propoxy]propyl] carbonate?
methyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoropropoxy)propoxy]propyl] carbonate has a molecular weight of 486.15 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoropropoxy)propoxy]propyl] carbonate is sourced from PubChem (CID 122450404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).