2,3-bis(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctyl)but-2-enedioic acid

C20H14F22O4 — CID 90847082

IUPAC2,3-bis(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctyl)but-2-enedioic acid
SMILESO=C(O)C(CCC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(CCC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C20H14F22O4/c21-11(22,5-13(25,26)15(29,30)17(33,34)19(37,38)39)3-1-7(9(43)44)8(10(45)46)2-4-12(23,24)6-14(27,28)16(31,32)18(35,36)20(40,41)42/h1-6H2,(H,43,44)(H,45,46)
InChIKeyQUAYXRMEKODWSY-UHFFFAOYSA-N
MW736.28 g/mol
LogP9.00
Rot. Bonds16

About 2,3-bis(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctyl)but-2-enedioic acid

2,3-bis(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctyl)but-2-enedioic acid (PubChem CID 90847082) has the molecular formula C20H14F22O4 and a molecular weight of 736.28 g/mol. Its IUPAC name is 2,3-bis(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctyl)but-2-enedioic acid.

Molecular Properties

Compound Name2,3-bis(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctyl)but-2-enedioic acid
PubChem CID90847082
Molecular FormulaC20H14F22O4
Molecular Weight736.28 g/mol
Exact Mass736.05
IUPAC Name2,3-bis(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctyl)but-2-enedioic acid
SMILESO=C(O)C(CCC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(CCC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C20H14F22O4/c21-11(22,5-13(25,26)15(29,30)17(33,34)19(37,38)39)3-1-7(9(43)44)8(10(45)46)2-4-12(23,24)6-14(27,28)16(31,32)18(35,36)20(40,41)42/h1-6H2,(H,43,44)(H,45,46)
InChIKeyQUAYXRMEKODWSY-UHFFFAOYSA-N
XLogP9.00
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.28
LogP ≤ 59.00
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'}

Analyze 2,3-bis(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctyl)but-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctyl)but-2-enedioic acid?
The IUPAC name of 2,3-bis(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctyl)but-2-enedioic acid (CID 90847082) is 2,3-bis(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctyl)but-2-enedioic acid.
What is the SMILES notation for 2,3-bis(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctyl)but-2-enedioic acid?
The canonical SMILES for 2,3-bis(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctyl)but-2-enedioic acid is O=C(O)C(CCC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(CCC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2,3-bis(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctyl)but-2-enedioic acid?
The InChIKey is QUAYXRMEKODWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F22O4/c21-11(22,5-13(25,26)15(29,30)17(33,34)19(37,38)39)3-1-7(9(43)44)8(10(45)46)2-4-12(23,24)6-14(27,28)16(31,32)18(35,36)20(40,41)42/h1-6H2,(H,43,44)(H,45,46).
What are the key properties of 2,3-bis(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctyl)but-2-enedioic acid?
2,3-bis(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctyl)but-2-enedioic acid has a molecular weight of 736.28 g/mol, XLogP of 9.00, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctyl)but-2-enedioic acid is sourced from PubChem (CID 90847082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).