tris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate);lanthanum(3+)

C30H30F21LaO6 — CID 15259245

IUPACtris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate);lanthanum(3+)
SMILESCC(C)(C)/C([O-])=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)/C([O-])=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)/C([O-])=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F.[La+3]
InChIInChI=1S/3C10H11F7O2.La/c3*1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h3*4,18H,1-3H3;/q;;;+3/p-3/b3*5-4-;
InChIKeyJOMDRFHDFPOLDV-VNGPFPIXSA-K
MW1024.43 g/mol
LogP8.04
Rot. Bonds9

About tris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate);lanthanum(3+)

tris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate);lanthanum(3+) (PubChem CID 15259245) has the molecular formula C30H30F21LaO6 and a molecular weight of 1024.43 g/mol. Its IUPAC name is tris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate);lanthanum(3+).

Molecular Properties

Compound Nametris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate);lanthanum(3+)
PubChem CID15259245
Molecular FormulaC30H30F21LaO6
Molecular Weight1024.43 g/mol
Exact Mass1024.08
IUPAC Nametris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate);lanthanum(3+)
SMILESCC(C)(C)/C([O-])=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)/C([O-])=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)/C([O-])=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F.[La+3]
InChIInChI=1S/3C10H11F7O2.La/c3*1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h3*4,18H,1-3H3;/q;;;+3/p-3/b3*5-4-;
InChIKeyJOMDRFHDFPOLDV-VNGPFPIXSA-K
XLogP8.04
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001024.43
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 tris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate);lanthanum(3+)?
The IUPAC name of tris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate);lanthanum(3+) (CID 15259245) is tris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate);lanthanum(3+).
What is the SMILES notation for tris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate);lanthanum(3+)?
The canonical SMILES for tris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate);lanthanum(3+) is CC(C)(C)/C([O-])=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)/C([O-])=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)/C([O-])=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F.[La+3].
What is the InChIKey of tris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate);lanthanum(3+)?
The InChIKey is JOMDRFHDFPOLDV-VNGPFPIXSA-K. The full InChI is InChI=1S/3C10H11F7O2.La/c3*1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h3*4,18H,1-3H3;/q;;;+3/p-3/b3*5-4-;.
What are the key properties of tris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate);lanthanum(3+)?
tris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate);lanthanum(3+) has a molecular weight of 1024.43 g/mol, XLogP of 8.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris((Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate);lanthanum(3+) is sourced from PubChem (CID 15259245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).