2,3-bis(3,3,4,4,6,6,7,7,8,8,8-undecafluoro-5-oxooctyl)but-2-enedioic acid

C20H10F22O6 — CID 91024634

IUPAC2,3-bis(3,3,4,4,6,6,7,7,8,8,8-undecafluoro-5-oxooctyl)but-2-enedioic acid
SMILESO=C(O)C(CCC(F)(F)C(F)(F)C(=O)C(F)(F)C(F)(F)C(F)(F)F)=C(CCC(F)(F)C(F)(F)C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C20H10F22O6/c21-11(22,13(25,26)9(47)15(29,30)17(33,34)19(37,38)39)3-1-5(7(43)44)6(8(45)46)2-4-12(23,24)14(27,28)10(48)16(31,32)18(35,36)20(40,41)42/h1-4H2,(H,43,44)(H,45,46)
InChIKeyXYYXXCLKOOWLRZ-UHFFFAOYSA-N
MW764.25 g/mol
LogP7.36
Rot. Bonds16

About 2,3-bis(3,3,4,4,6,6,7,7,8,8,8-undecafluoro-5-oxooctyl)but-2-enedioic acid

2,3-bis(3,3,4,4,6,6,7,7,8,8,8-undecafluoro-5-oxooctyl)but-2-enedioic acid (PubChem CID 91024634) has the molecular formula C20H10F22O6 and a molecular weight of 764.25 g/mol. Its IUPAC name is 2,3-bis(3,3,4,4,6,6,7,7,8,8,8-undecafluoro-5-oxooctyl)but-2-enedioic acid.

Molecular Properties

Compound Name2,3-bis(3,3,4,4,6,6,7,7,8,8,8-undecafluoro-5-oxooctyl)but-2-enedioic acid
PubChem CID91024634
Molecular FormulaC20H10F22O6
Molecular Weight764.25 g/mol
Exact Mass764.01
IUPAC Name2,3-bis(3,3,4,4,6,6,7,7,8,8,8-undecafluoro-5-oxooctyl)but-2-enedioic acid
SMILESO=C(O)C(CCC(F)(F)C(F)(F)C(=O)C(F)(F)C(F)(F)C(F)(F)F)=C(CCC(F)(F)C(F)(F)C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C20H10F22O6/c21-11(22,13(25,26)9(47)15(29,30)17(33,34)19(37,38)39)3-1-5(7(43)44)6(8(45)46)2-4-12(23,24)14(27,28)10(48)16(31,32)18(35,36)20(40,41)42/h1-4H2,(H,43,44)(H,45,46)
InChIKeyXYYXXCLKOOWLRZ-UHFFFAOYSA-N
XLogP7.36
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.25
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(3,3,4,4,6,6,7,7,8,8,8-undecafluoro-5-oxooctyl)but-2-enedioic acid?
The IUPAC name of 2,3-bis(3,3,4,4,6,6,7,7,8,8,8-undecafluoro-5-oxooctyl)but-2-enedioic acid (CID 91024634) is 2,3-bis(3,3,4,4,6,6,7,7,8,8,8-undecafluoro-5-oxooctyl)but-2-enedioic acid.
What is the SMILES notation for 2,3-bis(3,3,4,4,6,6,7,7,8,8,8-undecafluoro-5-oxooctyl)but-2-enedioic acid?
The canonical SMILES for 2,3-bis(3,3,4,4,6,6,7,7,8,8,8-undecafluoro-5-oxooctyl)but-2-enedioic acid is O=C(O)C(CCC(F)(F)C(F)(F)C(=O)C(F)(F)C(F)(F)C(F)(F)F)=C(CCC(F)(F)C(F)(F)C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2,3-bis(3,3,4,4,6,6,7,7,8,8,8-undecafluoro-5-oxooctyl)but-2-enedioic acid?
The InChIKey is XYYXXCLKOOWLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F22O6/c21-11(22,13(25,26)9(47)15(29,30)17(33,34)19(37,38)39)3-1-5(7(43)44)6(8(45)46)2-4-12(23,24)14(27,28)10(48)16(31,32)18(35,36)20(40,41)42/h1-4H2,(H,43,44)(H,45,46).
What are the key properties of 2,3-bis(3,3,4,4,6,6,7,7,8,8,8-undecafluoro-5-oxooctyl)but-2-enedioic acid?
2,3-bis(3,3,4,4,6,6,7,7,8,8,8-undecafluoro-5-oxooctyl)but-2-enedioic acid has a molecular weight of 764.25 g/mol, XLogP of 7.36, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(3,3,4,4,6,6,7,7,8,8,8-undecafluoro-5-oxooctyl)but-2-enedioic acid is sourced from PubChem (CID 91024634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).