cerium;tetrakis(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)

C20H20CeF12O8 — CID 155886786

IUPACcerium;tetrakis(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)
SMILESCC(=O)C=C(O)C(F)(F)F.CC(=O)C=C(O)C(F)(F)F.CC(=O)C=C(O)C(F)(F)F.CC(=O)C=C(O)C(F)(F)F.[Ce]
InChIInChI=1S/4C5H5F3O2.Ce/c4*1-3(9)2-4(10)5(6,7)8;/h4*2,10H,1H3;
InChIKeyPFZXUEAQVFCESF-UHFFFAOYSA-N
MW756.46 g/mol
LogP6.32
Rot. Bonds4

About cerium;tetrakis(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)

cerium;tetrakis(5,5,5-trifluoro-4-hydroxypent-3-en-2-one) (PubChem CID 155886786) has the molecular formula C20H20CeF12O8 and a molecular weight of 756.46 g/mol. Its IUPAC name is cerium;tetrakis(5,5,5-trifluoro-4-hydroxypent-3-en-2-one).

Molecular Properties

Compound Namecerium;tetrakis(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)
PubChem CID155886786
Molecular FormulaC20H20CeF12O8
Molecular Weight756.46 g/mol
Exact Mass756.00
IUPAC Namecerium;tetrakis(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)
SMILESCC(=O)C=C(O)C(F)(F)F.CC(=O)C=C(O)C(F)(F)F.CC(=O)C=C(O)C(F)(F)F.CC(=O)C=C(O)C(F)(F)F.[Ce]
InChIInChI=1S/4C5H5F3O2.Ce/c4*1-3(9)2-4(10)5(6,7)8;/h4*2,10H,1H3;
InChIKeyPFZXUEAQVFCESF-UHFFFAOYSA-N
XLogP6.32
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.46
LogP ≤ 56.32
H-Bond Donors ≤ 54
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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Related Compounds

bis(iron(3+));tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)
CID 170920124
copper;(Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one
CID 58773962
iron;(Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one;bis((E)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one)
CID 159919059
cobalt;bis((Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one);hydrate
CID 54669728
cerium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one
CID 156648922
(Z)-5,5,6,6,7,7,7-heptafluoro-4-hydroxyhept-3-en-2-one
CID 12951193
2-hydroxycyclopenta-2,4-dien-1-one;(Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one
CID 123439542
tris((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);praseodymium
CID 6174066
tris(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);iron(3+)
CID 159734107
erbium;tris((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one)
CID 102601436
bis(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel;hydrate
CID 118797553
tris((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);ytterbium;dihydrate
CID 138375745

Frequently Asked Questions

What is the IUPAC name of cerium;tetrakis(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)?
The IUPAC name of cerium;tetrakis(5,5,5-trifluoro-4-hydroxypent-3-en-2-one) (CID 155886786) is cerium;tetrakis(5,5,5-trifluoro-4-hydroxypent-3-en-2-one).
What is the SMILES notation for cerium;tetrakis(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)?
The canonical SMILES for cerium;tetrakis(5,5,5-trifluoro-4-hydroxypent-3-en-2-one) is CC(=O)C=C(O)C(F)(F)F.CC(=O)C=C(O)C(F)(F)F.CC(=O)C=C(O)C(F)(F)F.CC(=O)C=C(O)C(F)(F)F.[Ce].
What is the InChIKey of cerium;tetrakis(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)?
The InChIKey is PFZXUEAQVFCESF-UHFFFAOYSA-N. The full InChI is InChI=1S/4C5H5F3O2.Ce/c4*1-3(9)2-4(10)5(6,7)8;/h4*2,10H,1H3;.
What are the key properties of cerium;tetrakis(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)?
cerium;tetrakis(5,5,5-trifluoro-4-hydroxypent-3-en-2-one) has a molecular weight of 756.46 g/mol, XLogP of 6.32, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cerium;tetrakis(5,5,5-trifluoro-4-hydroxypent-3-en-2-one) is sourced from PubChem (CID 155886786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).