bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl) but-2-enedioate

C16H2F26O4 — CID 173040296

About bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl) but-2-enedioate

bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl) but-2-enedioate (PubChem CID 173040296) has the molecular formula C16H2F26O4 and a molecular weight of 752.14 g/mol. Its IUPAC name is bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl) but-2-enedioate.

Molecular Properties

• Compound Name: bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl) but-2-enedioate
• PubChem CID: 173040296
• Molecular Formula: C16H2F26O4
• Molecular Weight: 752.14 g/mol
• Exact Mass: 751.95
• IUPAC Name: bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl) but-2-enedioate
• SMILES: O=C(C=CC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C16H2F26O4/c17-5(18,9(25,26)13(33,34)35)7(21,22)11(29,30)15(39,40)45-3(43)1-2-4(44)46-16(41,42)12(31,32)8(23,24)6(19,20)10(27,28)14(36,37)38/h1-2H
• InChIKey: BMYLEPSYLSNUAR-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.14
LogP ≤ 5	8.02
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(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl) but-2-enedioate?

The IUPAC name of bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl) but-2-enedioate (CID 173040296) is bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl) but-2-enedioate.

What is the SMILES notation for bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl) but-2-enedioate?

The canonical SMILES for bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl) but-2-enedioate is O=C(C=CC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl) but-2-enedioate?

The InChIKey is BMYLEPSYLSNUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H2F26O4/c17-5(18,9(25,26)13(33,34)35)7(21,22)11(29,30)15(39,40)45-3(43)1-2-4(44)46-16(41,42)12(31,32)8(23,24)6(19,20)10(27,28)14(36,37)38/h1-2H.

What are the key properties of bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl) but-2-enedioate?

bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl) but-2-enedioate has a molecular weight of 752.14 g/mol, XLogP of 8.02, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl) but-2-enedioate is sourced from PubChem (CID 173040296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).