2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutanoate

C11H6F14O4 — CID 91725192

IUPAC2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(COC(=O)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H6F14O4/c1-3(29-5(27)7(14,15)9(18,19)11(23,24)25)2-28-4(26)6(12,13)8(16,17)10(20,21)22/h3H,2H2,1H3
InChIKeyMCZXUJJEJUJKKZ-UHFFFAOYSA-N
MW468.14 g/mol
LogP4.13
Rot. Bonds7

About 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutanoate

2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91725192) has the molecular formula C11H6F14O4 and a molecular weight of 468.14 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91725192
Molecular FormulaC11H6F14O4
Molecular Weight468.14 g/mol
Exact Mass468.00
IUPAC Name2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(COC(=O)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H6F14O4/c1-3(29-5(27)7(14,15)9(18,19)11(23,24)25)2-28-4(26)6(12,13)8(16,17)10(20,21)22/h3H,2H2,1H3
InChIKeyMCZXUJJEJUJKKZ-UHFFFAOYSA-N
XLogP4.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.14
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91725192) is 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutanoate is CC(COC(=O)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is MCZXUJJEJUJKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F14O4/c1-3(29-5(27)7(14,15)9(18,19)11(23,24)25)2-28-4(26)6(12,13)8(16,17)10(20,21)22/h3H,2H2,1H3.
What are the key properties of 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutanoate?
2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 468.14 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91725192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).