iron;(Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one;bis((E)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one)

C15H15F9FeO6 — CID 159919059

IUPACiron;(Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one;bis((E)-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.[Fe]
InChIInChI=1S/3C5H5F3O2.Fe/c3*1-3(9)2-4(10)5(6,7)8;/h3*2,10H,1H3;/b2*4-2+;4-2-;
InChIKeyNYDYOWSXUQICIV-KYRZSDOSSA-N
MW518.11 g/mol
LogP4.74
Rot. Bonds3

About iron;(Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one;bis((E)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one)

iron;(Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one;bis((E)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one) (PubChem CID 159919059) has the molecular formula C15H15F9FeO6 and a molecular weight of 518.11 g/mol. Its IUPAC name is iron;(Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one;bis((E)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one).

Molecular Properties

Compound Nameiron;(Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one;bis((E)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one)
PubChem CID159919059
Molecular FormulaC15H15F9FeO6
Molecular Weight518.11 g/mol
Exact Mass518.01
IUPAC Nameiron;(Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one;bis((E)-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.[Fe]
InChIInChI=1S/3C5H5F3O2.Fe/c3*1-3(9)2-4(10)5(6,7)8;/h3*2,10H,1H3;/b2*4-2+;4-2-;
InChIKeyNYDYOWSXUQICIV-KYRZSDOSSA-N
XLogP4.74
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.11
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cerium;tetrakis(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)
CID 155886786
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
cobalt;bis((Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one);hydrate
CID 54669728
(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
cerium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one
CID 156648922
bis(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);4-hydroxy-5,5-dimethylhex-3-en-2-one;tetrakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(palladium);bis(5,5,5-trifluoro-4-hydroxypent-3-en-2-one);bis(tri(propan-2-yl)phosphanium)
CID 163771066
tris(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);iron(3+)
CID 159734107
tris((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);praseodymium
CID 6174066
erbium;tris((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one)
CID 102601436
pentakis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;iron
CID 176885193

Frequently Asked Questions

What is the IUPAC name of iron;(Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one;bis((E)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one)?
The IUPAC name of 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) is iron;(Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one;bis((E)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one).
What is the SMILES notation for iron;(Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one;bis((E)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one)?
The canonical SMILES for iron;(Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one;bis((E)-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.[Fe].
What is the InChIKey of iron;(Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one;bis((E)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one)?
The InChIKey is NYDYOWSXUQICIV-KYRZSDOSSA-N. The full InChI is InChI=1S/3C5H5F3O2.Fe/c3*1-3(9)2-4(10)5(6,7)8;/h3*2,10H,1H3;/b2*4-2+;4-2-;.
What are the key properties of iron;(Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one;bis((E)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one)?
iron;(Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one;bis((E)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one) has a molecular weight of 518.11 g/mol, XLogP of 4.74, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iron;(Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one;bis((E)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one) is sourced from PubChem (CID 159919059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).