cerium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one

C8H11CeF3O2 — CID 156648922

IUPACcerium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one
SMILESCC(C)(C)C(=O)/C=C(\O)C(F)(F)F.[Ce]
InChIInChI=1S/C8H11F3O2.Ce/c1-7(2,3)5(12)4-6(13)8(9,10)11;/h4,13H,1-3H3;/b6-4-;
InChIKeySHEZWGNVUIUQTQ-YHSAGPEESA-N
MW336.28 g/mol
LogP2.61
Rot. Bonds1

About cerium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one

cerium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one (PubChem CID 156648922) has the molecular formula C8H11CeF3O2 and a molecular weight of 336.28 g/mol. Its IUPAC name is cerium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one.

Molecular Properties

Compound Namecerium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one
PubChem CID156648922
Molecular FormulaC8H11CeF3O2
Molecular Weight336.28 g/mol
Exact Mass335.98
IUPAC Namecerium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one
SMILESCC(C)(C)C(=O)/C=C(\O)C(F)(F)F.[Ce]
InChIInChI=1S/C8H11F3O2.Ce/c1-7(2,3)5(12)4-6(13)8(9,10)11;/h4,13H,1-3H3;/b6-4-;
InChIKeySHEZWGNVUIUQTQ-YHSAGPEESA-N
XLogP2.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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);praseodymium
CID 6174066
chromium;tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one)
CID 5148179
tris(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);iron(3+)
CID 159734107
tris((E)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);terbium
CID 71311421
copper;bis((E)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one)
CID 53393500
bis(cobalt(3+));tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one)
CID 170922988
erbium;tris((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one)
CID 102601436
CID 6849360
CID 6849360
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
cerium;tetrakis(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)
CID 155886786
tris((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);yttrium;hydrate
CID 22836400

Frequently Asked Questions

What is the IUPAC name of cerium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one?
The IUPAC name of cerium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one (CID 156648922) is cerium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one.
What is the SMILES notation for cerium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one?
The canonical SMILES for cerium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one is CC(C)(C)C(=O)/C=C(\O)C(F)(F)F.[Ce].
What is the InChIKey of cerium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one?
The InChIKey is SHEZWGNVUIUQTQ-YHSAGPEESA-N. The full InChI is InChI=1S/C8H11F3O2.Ce/c1-7(2,3)5(12)4-6(13)8(9,10)11;/h4,13H,1-3H3;/b6-4-;.
What are the key properties of cerium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one?
cerium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one has a molecular weight of 336.28 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cerium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one is sourced from PubChem (CID 156648922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).