bis(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel;hydrate

C10H6F12NiO5 — CID 118797553

IUPACbis(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel;hydrate
SMILESO.O=C(C=C(O)C(F)(F)F)C(F)(F)F.O=C(C=C(O)C(F)(F)F)C(F)(F)F.[Ni]
InChIInChI=1S/2C5H2F6O2.Ni.H2O/c2*6-4(7,8)2(12)1-3(13)5(9,10)11;;/h2*1,12H;;1H2
InChIKeyZMRNDHKCQORDPC-UHFFFAOYSA-N
MW492.82 g/mol
LogP3.42
Rot. Bonds2

About bis(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel;hydrate

bis(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel;hydrate (PubChem CID 118797553) has the molecular formula C10H6F12NiO5 and a molecular weight of 492.82 g/mol. Its IUPAC name is bis(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel;hydrate.

Molecular Properties

Compound Namebis(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel;hydrate
PubChem CID118797553
Molecular FormulaC10H6F12NiO5
Molecular Weight492.82 g/mol
Exact Mass491.94
IUPAC Namebis(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel;hydrate
SMILESO.O=C(C=C(O)C(F)(F)F)C(F)(F)F.O=C(C=C(O)C(F)(F)F)C(F)(F)F.[Ni]
InChIInChI=1S/2C5H2F6O2.Ni.H2O/c2*6-4(7,8)2(12)1-3(13)5(9,10)11;;/h2*1,12H;;1H2
InChIKeyZMRNDHKCQORDPC-UHFFFAOYSA-N
XLogP3.42
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.82
LogP ≤ 53.42
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'}

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Related Compounds

tris((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);ytterbium;dihydrate
CID 138375745
copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);dihydrate
CID 91927752
tris((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);yttrium;hydrate
CID 22836400
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
cerium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one
CID 156648922
bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);palladium;tri(propan-2-yl)phosphanium
CID 162495192
bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);hex-3-yne;silver
CID 134901431
cobalt;bis((Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one);hydrate
CID 54669728
bis(iron(3+));tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)
CID 170920124
cerium;tetrakis(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)
CID 155886786

Frequently Asked Questions

What is the IUPAC name of bis(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel;hydrate?
The IUPAC name of bis(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel;hydrate (CID 118797553) is bis(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel;hydrate.
What is the SMILES notation for bis(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel;hydrate?
The canonical SMILES for bis(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel;hydrate is O.O=C(C=C(O)C(F)(F)F)C(F)(F)F.O=C(C=C(O)C(F)(F)F)C(F)(F)F.[Ni].
What is the InChIKey of bis(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel;hydrate?
The InChIKey is ZMRNDHKCQORDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H2F6O2.Ni.H2O/c2*6-4(7,8)2(12)1-3(13)5(9,10)11;;/h2*1,12H;;1H2.
What are the key properties of bis(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel;hydrate?
bis(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel;hydrate has a molecular weight of 492.82 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel;hydrate is sourced from PubChem (CID 118797553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).