(Z)-2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)but-2-enedioic acid

C20H10F26O4 — CID 22642463

IUPAC(Z)-2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)but-2-enedioic acid
SMILESO=C(O)/C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(/CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C20H10F26O4/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)3-1-5(7(47)48)6(8(49)50)2-4-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46/h1-4H2,(H,47,48)(H,49,50)/b6-5-
InChIKeyHAPTWGQCWRGBKH-WAYWQWQTSA-N
MW808.24 g/mol
LogP9.49
Rot. Bonds16

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

(Z)-2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)but-2-enedioic acid (PubChem CID 22642463) has the molecular formula C20H10F26O4 and a molecular weight of 808.24 g/mol. Its IUPAC name is (Z)-2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)but-2-enedioic acid
PubChem CID22642463
Molecular FormulaC20H10F26O4
Molecular Weight808.24 g/mol
Exact Mass808.02
IUPAC Name(Z)-2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)but-2-enedioic acid
SMILESO=C(O)/C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(/CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C20H10F26O4/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)3-1-5(7(47)48)6(8(49)50)2-4-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46/h1-4H2,(H,47,48)(H,49,50)/b6-5-
InChIKeyHAPTWGQCWRGBKH-WAYWQWQTSA-N
XLogP9.49
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.24
LogP ≤ 59.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (Z)-2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)but-2-enedioic acid?
The IUPAC name of (Z)-2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)but-2-enedioic acid (CID 22642463) is (Z)-2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)but-2-enedioic acid.
What is the SMILES notation for (Z)-2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)but-2-enedioic acid?
The canonical SMILES for (Z)-2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)but-2-enedioic acid is O=C(O)/C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(/CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of (Z)-2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)but-2-enedioic acid?
The InChIKey is HAPTWGQCWRGBKH-WAYWQWQTSA-N. The full InChI is InChI=1S/C20H10F26O4/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)3-1-5(7(47)48)6(8(49)50)2-4-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46/h1-4H2,(H,47,48)(H,49,50)/b6-5-.
What are the key properties of (Z)-2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)but-2-enedioic acid?
(Z)-2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)but-2-enedioic acid has a molecular weight of 808.24 g/mol, XLogP of 9.49, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)but-2-enedioic acid is sourced from PubChem (CID 22642463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).