copper;bis(1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one)

C20H22CuF14O4 — CID 3520361

IUPACcopper;bis(1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one)
SMILESCC(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]
InChIInChI=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;
InChIKeyYEJUVOSNBPIDDY-UHFFFAOYSA-N
MW655.91 g/mol
LogP7.75
Rot. Bonds6

About copper;bis(1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one)

copper;bis(1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one) (PubChem CID 3520361) has the molecular formula C20H22CuF14O4 and a molecular weight of 655.91 g/mol. Its IUPAC name is copper;bis(1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one).

Molecular Properties

Compound Namecopper;bis(1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one)
PubChem CID3520361
Molecular FormulaC20H22CuF14O4
Molecular Weight655.91 g/mol
Exact Mass655.06
IUPAC Namecopper;bis(1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one)
SMILESCC(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]
InChIInChI=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;
InChIKeyYEJUVOSNBPIDDY-UHFFFAOYSA-N
XLogP7.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.91
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of copper;bis(1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one)?
The IUPAC name of copper;bis(1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one) (CID 3520361) is copper;bis(1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one).
What is the SMILES notation for copper;bis(1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one)?
The canonical SMILES for copper;bis(1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one) 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].
What is the InChIKey of copper;bis(1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one)?
The InChIKey is YEJUVOSNBPIDDY-UHFFFAOYSA-N. 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;.
What are the key properties of copper;bis(1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one)?
copper;bis(1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one) has a molecular weight of 655.91 g/mol, XLogP of 7.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one) is sourced from PubChem (CID 3520361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).