1-[4-[(E)-7,7,8,8,9,9,10,10,10-nonafluoro-5-iododec-5-enoxy]phenyl]propan-1-one

C₁₉H₁₈F₉IO₂ — CID 102357857

About 1-[4-[(E)-7,7,8,8,9,9,10,10,10-nonafluoro-5-iododec-5-enoxy]phenyl]propan-1-one

1-[4-[(E)-7,7,8,8,9,9,10,10,10-nonafluoro-5-iododec-5-enoxy]phenyl]propan-1-one (PubChem CID 102357857) has the molecular formula C₁₉H₁₈F₉IO₂ and a molecular weight of 576.24 g/mol. Its IUPAC name is 1-[4-[(E)-7,7,8,8,9,9,10,10,10-nonafluoro-5-iododec-5-enoxy]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[(E)-7,7,8,8,9,9,10,10,10-nonafluoro-5-iododec-5-enoxy]phenyl]propan-1-one
• PubChem CID: 102357857
• Molecular Formula: C₁₉H₁₈F₉IO₂
• Molecular Weight: 576.24 g/mol
• Exact Mass: 576.02
• IUPAC Name: 1-[4-[(E)-7,7,8,8,9,9,10,10,10-nonafluoro-5-iododec-5-enoxy]phenyl]propan-1-one
• SMILES: CCC(=O)c1ccc(OCCCC/C(I)=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
• InChI: InChI=1S/C19H18F9IO2/c1-2-15(30)12-6-8-14(9-7-12)31-10-4-3-5-13(29)11-16(20,21)17(22,23)18(24,25)19(26,27)28/h6-9,11H,2-5,10H2,1H3/b13-11+
• InChIKey: JSAQPGAQXGWDJJ-ACCUITESSA-N
• XLogP: 7.62
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.24
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-7,7,8,8,9,9,10,10,10-nonafluoro-5-iododec-5-enoxy]phenyl]propan-1-one?

The IUPAC name of 1-[4-[(E)-7,7,8,8,9,9,10,10,10-nonafluoro-5-iododec-5-enoxy]phenyl]propan-1-one (CID 102357857) is 1-[4-[(E)-7,7,8,8,9,9,10,10,10-nonafluoro-5-iododec-5-enoxy]phenyl]propan-1-one.

What is the SMILES notation for 1-[4-[(E)-7,7,8,8,9,9,10,10,10-nonafluoro-5-iododec-5-enoxy]phenyl]propan-1-one?

The canonical SMILES for 1-[4-[(E)-7,7,8,8,9,9,10,10,10-nonafluoro-5-iododec-5-enoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OCCCC/C(I)=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.

What is the InChIKey of 1-[4-[(E)-7,7,8,8,9,9,10,10,10-nonafluoro-5-iododec-5-enoxy]phenyl]propan-1-one?

The InChIKey is JSAQPGAQXGWDJJ-ACCUITESSA-N. The full InChI is InChI=1S/C19H18F9IO2/c1-2-15(30)12-6-8-14(9-7-12)31-10-4-3-5-13(29)11-16(20,21)17(22,23)18(24,25)19(26,27)28/h6-9,11H,2-5,10H2,1H3/b13-11+.

What are the key properties of 1-[4-[(E)-7,7,8,8,9,9,10,10,10-nonafluoro-5-iododec-5-enoxy]phenyl]propan-1-one?

1-[4-[(E)-7,7,8,8,9,9,10,10,10-nonafluoro-5-iododec-5-enoxy]phenyl]propan-1-one has a molecular weight of 576.24 g/mol, XLogP of 7.62, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(E)-7,7,8,8,9,9,10,10,10-nonafluoro-5-iododec-5-enoxy]phenyl]propan-1-one is sourced from PubChem (CID 102357857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102357857 — identifiers, structure, computed properties (public domain)

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