2,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11-hexadecafluorododeca-2,10-dienedioic acid

C12H2F16O4 — CID 173141414

About 2,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11-hexadecafluorododeca-2,10-dienedioic acid

2,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11-hexadecafluorododeca-2,10-dienedioic acid (PubChem CID 173141414) has the molecular formula C12H2F16O4 and a molecular weight of 514.11 g/mol. Its IUPAC name is 2,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11-hexadecafluorododeca-2,10-dienedioic acid.

Molecular Properties

• Compound Name: 2,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11-hexadecafluorododeca-2,10-dienedioic acid
• PubChem CID: 173141414
• Molecular Formula: C12H2F16O4
• Molecular Weight: 514.11 g/mol
• Exact Mass: 513.97
• IUPAC Name: 2,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11-hexadecafluorododeca-2,10-dienedioic acid
• SMILES: O=C(O)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(=O)O
• InChI: InChI=1S/C12H2F16O4/c13-1(5(29)30)3(15)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)4(16)2(14)6(31)32/h(H,29,30)(H,31,32)
• InChIKey: IIBLJONGGUGISL-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.11
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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 2,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11-hexadecafluorododeca-2,10-dienedioic acid?

The IUPAC name of 2,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11-hexadecafluorododeca-2,10-dienedioic acid (CID 173141414) is 2,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11-hexadecafluorododeca-2,10-dienedioic acid.

What is the SMILES notation for 2,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11-hexadecafluorododeca-2,10-dienedioic acid?

The canonical SMILES for 2,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11-hexadecafluorododeca-2,10-dienedioic acid is O=C(O)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(=O)O.

What is the InChIKey of 2,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11-hexadecafluorododeca-2,10-dienedioic acid?

The InChIKey is IIBLJONGGUGISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2F16O4/c13-1(5(29)30)3(15)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)4(16)2(14)6(31)32/h(H,29,30)(H,31,32).

What are the key properties of 2,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11-hexadecafluorododeca-2,10-dienedioic acid?

2,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11-hexadecafluorododeca-2,10-dienedioic acid has a molecular weight of 514.11 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11-hexadecafluorododeca-2,10-dienedioic acid is sourced from PubChem (CID 173141414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).