tris((E)-3,3,5,7,7,7-hexafluoro-6-hydroxyhept-5-ene-2,4-dione);yttrium

C21H12F18O9Y — CID 170943058

IUPACtris((E)-3,3,5,7,7,7-hexafluoro-6-hydroxyhept-5-ene-2,4-dione);yttrium
SMILESCC(=O)C(F)(F)C(=O)/C(F)=C(\O)C(F)(F)F.CC(=O)C(F)(F)C(=O)/C(F)=C(\O)C(F)(F)F.CC(=O)C(F)(F)C(=O)/C(F)=C(\O)C(F)(F)F.[Y]
InChIInChI=1S/3C7H4F6O3.Y/c3*1-2(14)6(9,10)4(15)3(8)5(16)7(11,12)13;/h3*16H,1H3;/b3*5-3+;
InChIKeySTWKNMQFXZQCRG-ICOHFRJASA-N
MW839.19 g/mol
LogP6.24
Rot. Bonds9

About tris((E)-3,3,5,7,7,7-hexafluoro-6-hydroxyhept-5-ene-2,4-dione);yttrium

tris((E)-3,3,5,7,7,7-hexafluoro-6-hydroxyhept-5-ene-2,4-dione);yttrium (PubChem CID 170943058) has the molecular formula C21H12F18O9Y and a molecular weight of 839.19 g/mol. Its IUPAC name is tris((E)-3,3,5,7,7,7-hexafluoro-6-hydroxyhept-5-ene-2,4-dione);yttrium.

Molecular Properties

Compound Nametris((E)-3,3,5,7,7,7-hexafluoro-6-hydroxyhept-5-ene-2,4-dione);yttrium
PubChem CID170943058
Molecular FormulaC21H12F18O9Y
Molecular Weight839.19 g/mol
Exact Mass838.93
IUPAC Nametris((E)-3,3,5,7,7,7-hexafluoro-6-hydroxyhept-5-ene-2,4-dione);yttrium
SMILESCC(=O)C(F)(F)C(=O)/C(F)=C(\O)C(F)(F)F.CC(=O)C(F)(F)C(=O)/C(F)=C(\O)C(F)(F)F.CC(=O)C(F)(F)C(=O)/C(F)=C(\O)C(F)(F)F.[Y]
InChIInChI=1S/3C7H4F6O3.Y/c3*1-2(14)6(9,10)4(15)3(8)5(16)7(11,12)13;/h3*16H,1H3;/b3*5-3+;
InChIKeySTWKNMQFXZQCRG-ICOHFRJASA-N
XLogP6.24
TPSA163.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.19
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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methanol;1,1,1-trifluoropropan-2-one
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bis(propan-2-one);2,2,2-trifluoroacetic acid
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acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87799840
acetic acid;tris(2,2,2-trifluoroacetic acid)
CID 175705665
5,5,5-trifluoro-4-hydroxy-3-methylsulfonylpent-3-en-2-one
CID 123297351
3-chloro-5,5,5-trifluoro-4-hydroxypent-3-en-2-one
CID 7147675
1,1,1-trifluoro-3-methylbut-3-en-2-one
CID 15366138
2-methylprop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 157277340
1,1,1-trifluoro-3-hydroxy-4-methylpent-3-en-2-one
CID 163474865
acetic acid;2,2,2-trifluoroacetamide
CID 172805732

Frequently Asked Questions

What is the IUPAC name of tris((E)-3,3,5,7,7,7-hexafluoro-6-hydroxyhept-5-ene-2,4-dione);yttrium?
The IUPAC name of tris((E)-3,3,5,7,7,7-hexafluoro-6-hydroxyhept-5-ene-2,4-dione);yttrium (CID 170943058) is tris((E)-3,3,5,7,7,7-hexafluoro-6-hydroxyhept-5-ene-2,4-dione);yttrium.
What is the SMILES notation for tris((E)-3,3,5,7,7,7-hexafluoro-6-hydroxyhept-5-ene-2,4-dione);yttrium?
The canonical SMILES for tris((E)-3,3,5,7,7,7-hexafluoro-6-hydroxyhept-5-ene-2,4-dione);yttrium is CC(=O)C(F)(F)C(=O)/C(F)=C(\O)C(F)(F)F.CC(=O)C(F)(F)C(=O)/C(F)=C(\O)C(F)(F)F.CC(=O)C(F)(F)C(=O)/C(F)=C(\O)C(F)(F)F.[Y].
What is the InChIKey of tris((E)-3,3,5,7,7,7-hexafluoro-6-hydroxyhept-5-ene-2,4-dione);yttrium?
The InChIKey is STWKNMQFXZQCRG-ICOHFRJASA-N. The full InChI is InChI=1S/3C7H4F6O3.Y/c3*1-2(14)6(9,10)4(15)3(8)5(16)7(11,12)13;/h3*16H,1H3;/b3*5-3+;.
What are the key properties of tris((E)-3,3,5,7,7,7-hexafluoro-6-hydroxyhept-5-ene-2,4-dione);yttrium?
tris((E)-3,3,5,7,7,7-hexafluoro-6-hydroxyhept-5-ene-2,4-dione);yttrium has a molecular weight of 839.19 g/mol, XLogP of 6.24, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris((E)-3,3,5,7,7,7-hexafluoro-6-hydroxyhept-5-ene-2,4-dione);yttrium is sourced from PubChem (CID 170943058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).