copper bis(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate)

C20H20CuF14O4 — CID 53395458

About copper bis(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate)

copper bis(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate) (PubChem CID 53395458) has the molecular formula C20H20CuF14O4 and a molecular weight of 653.89 g/mol. Its IUPAC name is copper bis(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate).

Molecular Properties

• Compound Name: copper bis(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate)
• PubChem CID: 53395458
• Molecular Formula: C20H20CuF14O4
• Molecular Weight: 653.89 g/mol
• Exact Mass: 653.04
• IUPAC Name: copper bis(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate)
• SMILES: CC(C)(C)C([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)C([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)F.[Cu+2]
• InChI: InChI=1S/2C10H11F7O2.Cu/c2*1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h2*4,18H,1-3H3;/q;;+2/p-2
• InChIKey: LWEFRUQWNHGRQM-UHFFFAOYSA-L
• XLogP: 5.35
• TPSA: 80.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.89
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper bis(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate)?

The IUPAC name of copper bis(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate) (CID 53395458) is copper bis(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate).

What is the SMILES notation for copper bis(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate)?

The canonical SMILES for copper bis(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate) is CC(C)(C)C([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)C([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)F.[Cu+2].

What is the InChIKey of copper bis(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate)?

The InChIKey is LWEFRUQWNHGRQM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H11F7O2.Cu/c2*1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h2*4,18H,1-3H3;/q;;+2/p-2.

What are the key properties of copper bis(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate)?

copper bis(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate) has a molecular weight of 653.89 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for copper bis(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate) is sourced from PubChem (CID 53395458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).