2,5-diethyl-4-methyl-1,3-oxazole;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium

C18H16F12NO5Pd- — CID 177115599

IUPAC2,5-diethyl-4-methyl-1,3-oxazole;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium
SMILESCCc1nc(C)c(CC)o1.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.O=C([CH-]C(=O)C(F)(F)F)C(F)(F)F.[Pd]
InChIInChI=1S/C8H13NO.C5H2F6O2.C5HF6O2.Pd/c1-4-7-6(3)9-8(5-2)10-7;2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h4-5H2,1-3H3;1,12H;1H;/q;;-1;/b;2-1-;;
InChIKeyFLGGCBIJCRJYCI-IUJXYRIYSA-N
MW660.72 g/mol
LogP5.68
Rot. Bonds5

About 2,5-diethyl-4-methyl-1,3-oxazole;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium

2,5-diethyl-4-methyl-1,3-oxazole;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium (PubChem CID 177115599) has the molecular formula C18H16F12NO5Pd- and a molecular weight of 660.72 g/mol. Its IUPAC name is 2,5-diethyl-4-methyl-1,3-oxazole;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium.

Molecular Properties

Compound Name2,5-diethyl-4-methyl-1,3-oxazole;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium
PubChem CID177115599
Molecular FormulaC18H16F12NO5Pd-
Molecular Weight660.72 g/mol
Exact Mass659.99
IUPAC Name2,5-diethyl-4-methyl-1,3-oxazole;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium
SMILESCCc1nc(C)c(CC)o1.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.O=C([CH-]C(=O)C(F)(F)F)C(F)(F)F.[Pd]
InChIInChI=1S/C8H13NO.C5H2F6O2.C5HF6O2.Pd/c1-4-7-6(3)9-8(5-2)10-7;2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h4-5H2,1-3H3;1,12H;1H;/q;;-1;/b;2-1-;;
InChIKeyFLGGCBIJCRJYCI-IUJXYRIYSA-N
XLogP5.68
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.72
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-diethyl-4-methyl-1,3-oxazole;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium?
The IUPAC name of 2,5-diethyl-4-methyl-1,3-oxazole;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium (CID 177115599) is 2,5-diethyl-4-methyl-1,3-oxazole;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium.
What is the SMILES notation for 2,5-diethyl-4-methyl-1,3-oxazole;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium?
The canonical SMILES for 2,5-diethyl-4-methyl-1,3-oxazole;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium is CCc1nc(C)c(CC)o1.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.O=C([CH-]C(=O)C(F)(F)F)C(F)(F)F.[Pd].
What is the InChIKey of 2,5-diethyl-4-methyl-1,3-oxazole;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium?
The InChIKey is FLGGCBIJCRJYCI-IUJXYRIYSA-N. The full InChI is InChI=1S/C8H13NO.C5H2F6O2.C5HF6O2.Pd/c1-4-7-6(3)9-8(5-2)10-7;2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h4-5H2,1-3H3;1,12H;1H;/q;;-1;/b;2-1-;;.
What are the key properties of 2,5-diethyl-4-methyl-1,3-oxazole;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium?
2,5-diethyl-4-methyl-1,3-oxazole;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium has a molecular weight of 660.72 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethyl-4-methyl-1,3-oxazole;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium is sourced from PubChem (CID 177115599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).