bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecyl) (E)-but-2-enedioate

C24H8F36O4 — CID 88844372

About bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecyl) (E)-but-2-enedioate

bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecyl) (E)-but-2-enedioate (PubChem CID 88844372) has the molecular formula C24H8F36O4 and a molecular weight of 1044.25 g/mol. Its IUPAC name is bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecyl) (E)-but-2-enedioate.

Molecular Properties

• Compound Name: bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecyl) (E)-but-2-enedioate
• PubChem CID: 88844372
• Molecular Formula: C24H8F36O4
• Molecular Weight: 1044.25 g/mol
• Exact Mass: 1043.98
• IUPAC Name: bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecyl) (E)-but-2-enedioate
• SMILES: O=C(/C=C/C(=O)OC(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C24H8F36O4/c25-5(3-9(27,28)11(31,32)13(35,36)15(39,40)17(43,44)19(47,48)21(51,52)23(55,56)57)63-7(61)1-2-8(62)64-6(26)4-10(29,30)12(33,34)14(37,38)16(41,42)18(45,46)20(49,50)22(53,54)24(58,59)60/h1-2,5-6H,3-4H2/b2-1+
• InChIKey: ONDNPMVTHOMBDY-OWOJBTEDSA-N
• XLogP: 12.02
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1044.25
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecyl) (E)-but-2-enedioate?

The IUPAC name of bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecyl) (E)-but-2-enedioate (CID 88844372) is bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecyl) (E)-but-2-enedioate.

What is the SMILES notation for bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecyl) (E)-but-2-enedioate?

The canonical SMILES for bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecyl) (E)-but-2-enedioate is O=C(/C=C/C(=O)OC(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecyl) (E)-but-2-enedioate?

The InChIKey is ONDNPMVTHOMBDY-OWOJBTEDSA-N. The full InChI is InChI=1S/C24H8F36O4/c25-5(3-9(27,28)11(31,32)13(35,36)15(39,40)17(43,44)19(47,48)21(51,52)23(55,56)57)63-7(61)1-2-8(62)64-6(26)4-10(29,30)12(33,34)14(37,38)16(41,42)18(45,46)20(49,50)22(53,54)24(58,59)60/h1-2,5-6H,3-4H2/b2-1+.

What are the key properties of bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecyl) (E)-but-2-enedioate?

bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecyl) (E)-but-2-enedioate has a molecular weight of 1044.25 g/mol, XLogP of 12.02, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecyl) (E)-but-2-enedioate is sourced from PubChem (CID 88844372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).