[2,2,3,3-tetrafluoro-3-[2-fluoro-2,3-bis[(2,2,3,3-tetrafluoro-5-methyl-4-oxohex-5-enyl)peroxy]propoxy]propyl] 2-methylprop-2-enoate

C24H25F13O9 — CID 89476401

IUPAC[2,2,3,3-tetrafluoro-3-[2-fluoro-2,3-bis[(2,2,3,3-tetrafluoro-5-methyl-4-oxohex-5-enyl)peroxy]propoxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(F)(F)C(F)(F)OCC(F)(COOCC(F)(F)C(F)(F)C(=O)C(=C)C)OOCC(F)(F)C(F)(F)C(=O)C(=C)C
InChIInChI=1S/C24H25F13O9/c1-12(2)15(38)22(32,33)19(26,27)10-44-43-8-18(25,46-45-11-20(28,29)23(34,35)16(39)13(3)4)7-42-24(36,37)21(30,31)9-41-17(40)14(5)6/h1,3,5,7-11H2,2,4,6H3
InChIKeyWBNCJORFSWHGAT-UHFFFAOYSA-N
MW704.43 g/mol
LogP5.74
Rot. Bonds22

About [2,2,3,3-tetrafluoro-3-[2-fluoro-2,3-bis[(2,2,3,3-tetrafluoro-5-methyl-4-oxohex-5-enyl)peroxy]propoxy]propyl] 2-methylprop-2-enoate

[2,2,3,3-tetrafluoro-3-[2-fluoro-2,3-bis[(2,2,3,3-tetrafluoro-5-methyl-4-oxohex-5-enyl)peroxy]propoxy]propyl] 2-methylprop-2-enoate (PubChem CID 89476401) has the molecular formula C24H25F13O9 and a molecular weight of 704.43 g/mol. Its IUPAC name is [2,2,3,3-tetrafluoro-3-[2-fluoro-2,3-bis[(2,2,3,3-tetrafluoro-5-methyl-4-oxohex-5-enyl)peroxy]propoxy]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2,2,3,3-tetrafluoro-3-[2-fluoro-2,3-bis[(2,2,3,3-tetrafluoro-5-methyl-4-oxohex-5-enyl)peroxy]propoxy]propyl] 2-methylprop-2-enoate
PubChem CID89476401
Molecular FormulaC24H25F13O9
Molecular Weight704.43 g/mol
Exact Mass704.13
IUPAC Name[2,2,3,3-tetrafluoro-3-[2-fluoro-2,3-bis[(2,2,3,3-tetrafluoro-5-methyl-4-oxohex-5-enyl)peroxy]propoxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(F)(F)C(F)(F)OCC(F)(COOCC(F)(F)C(F)(F)C(=O)C(=C)C)OOCC(F)(F)C(F)(F)C(=O)C(=C)C
InChIInChI=1S/C24H25F13O9/c1-12(2)15(38)22(32,33)19(26,27)10-44-43-8-18(25,46-45-11-20(28,29)23(34,35)16(39)13(3)4)7-42-24(36,37)21(30,31)9-41-17(40)14(5)6/h1,3,5,7-11H2,2,4,6H3
InChIKeyWBNCJORFSWHGAT-UHFFFAOYSA-N
XLogP5.74
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.43
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2,3,3-tetrafluoro-3-[2-fluoro-2,3-bis[(2,2,3,3-tetrafluoro-5-methyl-4-oxohex-5-enyl)peroxy]propoxy]propyl] 2-methylprop-2-enoate?
The IUPAC name of [2,2,3,3-tetrafluoro-3-[2-fluoro-2,3-bis[(2,2,3,3-tetrafluoro-5-methyl-4-oxohex-5-enyl)peroxy]propoxy]propyl] 2-methylprop-2-enoate (CID 89476401) is [2,2,3,3-tetrafluoro-3-[2-fluoro-2,3-bis[(2,2,3,3-tetrafluoro-5-methyl-4-oxohex-5-enyl)peroxy]propoxy]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2,2,3,3-tetrafluoro-3-[2-fluoro-2,3-bis[(2,2,3,3-tetrafluoro-5-methyl-4-oxohex-5-enyl)peroxy]propoxy]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2,2,3,3-tetrafluoro-3-[2-fluoro-2,3-bis[(2,2,3,3-tetrafluoro-5-methyl-4-oxohex-5-enyl)peroxy]propoxy]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(F)(F)C(F)(F)OCC(F)(COOCC(F)(F)C(F)(F)C(=O)C(=C)C)OOCC(F)(F)C(F)(F)C(=O)C(=C)C.
What is the InChIKey of [2,2,3,3-tetrafluoro-3-[2-fluoro-2,3-bis[(2,2,3,3-tetrafluoro-5-methyl-4-oxohex-5-enyl)peroxy]propoxy]propyl] 2-methylprop-2-enoate?
The InChIKey is WBNCJORFSWHGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F13O9/c1-12(2)15(38)22(32,33)19(26,27)10-44-43-8-18(25,46-45-11-20(28,29)23(34,35)16(39)13(3)4)7-42-24(36,37)21(30,31)9-41-17(40)14(5)6/h1,3,5,7-11H2,2,4,6H3.
What are the key properties of [2,2,3,3-tetrafluoro-3-[2-fluoro-2,3-bis[(2,2,3,3-tetrafluoro-5-methyl-4-oxohex-5-enyl)peroxy]propoxy]propyl] 2-methylprop-2-enoate?
[2,2,3,3-tetrafluoro-3-[2-fluoro-2,3-bis[(2,2,3,3-tetrafluoro-5-methyl-4-oxohex-5-enyl)peroxy]propoxy]propyl] 2-methylprop-2-enoate has a molecular weight of 704.43 g/mol, XLogP of 5.74, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,3,3-tetrafluoro-3-[2-fluoro-2,3-bis[(2,2,3,3-tetrafluoro-5-methyl-4-oxohex-5-enyl)peroxy]propoxy]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 89476401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).