copper bis(1-ethoxy-5,5-difluoro-1,4-dioxopent-2-en-2-olate)

C14H14CuF4O8 — CID 86630938

IUPACcopper bis(1-ethoxy-5,5-difluoro-1,4-dioxopent-2-en-2-olate)
SMILESCCOC(=O)C([O-])=CC(=O)C(F)F.CCOC(=O)C([O-])=CC(=O)C(F)F.[Cu+2]
InChIInChI=1S/2C7H8F2O4.Cu/c2*1-2-13-7(12)5(11)3-4(10)6(8)9;/h2*3,6,11H,2H2,1H3;/q;;+2/p-2
InChIKeyICSUNHCWYOJLIB-UHFFFAOYSA-L
MW449.80 g/mol
LogP-0.75
Rot. Bonds8

About copper bis(1-ethoxy-5,5-difluoro-1,4-dioxopent-2-en-2-olate)

copper bis(1-ethoxy-5,5-difluoro-1,4-dioxopent-2-en-2-olate) (PubChem CID 86630938) has the molecular formula C14H14CuF4O8 and a molecular weight of 449.80 g/mol. Its IUPAC name is copper bis(1-ethoxy-5,5-difluoro-1,4-dioxopent-2-en-2-olate).

Molecular Properties

Compound Namecopper bis(1-ethoxy-5,5-difluoro-1,4-dioxopent-2-en-2-olate)
PubChem CID86630938
Molecular FormulaC14H14CuF4O8
Molecular Weight449.80 g/mol
Exact Mass448.99
IUPAC Namecopper bis(1-ethoxy-5,5-difluoro-1,4-dioxopent-2-en-2-olate)
SMILESCCOC(=O)C([O-])=CC(=O)C(F)F.CCOC(=O)C([O-])=CC(=O)C(F)F.[Cu+2]
InChIInChI=1S/2C7H8F2O4.Cu/c2*1-2-13-7(12)5(11)3-4(10)6(8)9;/h2*3,6,11H,2H2,1H3;/q;;+2/p-2
InChIKeyICSUNHCWYOJLIB-UHFFFAOYSA-L
XLogP-0.75
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.80
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of copper bis(1-ethoxy-5,5-difluoro-1,4-dioxopent-2-en-2-olate)?
The IUPAC name of copper bis(1-ethoxy-5,5-difluoro-1,4-dioxopent-2-en-2-olate) (CID 86630938) is copper bis(1-ethoxy-5,5-difluoro-1,4-dioxopent-2-en-2-olate).
What is the SMILES notation for copper bis(1-ethoxy-5,5-difluoro-1,4-dioxopent-2-en-2-olate)?
The canonical SMILES for copper bis(1-ethoxy-5,5-difluoro-1,4-dioxopent-2-en-2-olate) is CCOC(=O)C([O-])=CC(=O)C(F)F.CCOC(=O)C([O-])=CC(=O)C(F)F.[Cu+2].
What is the InChIKey of copper bis(1-ethoxy-5,5-difluoro-1,4-dioxopent-2-en-2-olate)?
The InChIKey is ICSUNHCWYOJLIB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H8F2O4.Cu/c2*1-2-13-7(12)5(11)3-4(10)6(8)9;/h2*3,6,11H,2H2,1H3;/q;;+2/p-2.
What are the key properties of copper bis(1-ethoxy-5,5-difluoro-1,4-dioxopent-2-en-2-olate)?
copper bis(1-ethoxy-5,5-difluoro-1,4-dioxopent-2-en-2-olate) has a molecular weight of 449.80 g/mol, XLogP of -0.75, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis(1-ethoxy-5,5-difluoro-1,4-dioxopent-2-en-2-olate) is sourced from PubChem (CID 86630938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).