neodymium;tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)

C15H15F9NdO6 — CID 162394304

IUPACneodymium;tris(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.[Nd]
InChIInChI=1S/3C5H5F3O2.Nd/c3*1-3(9)2-4(10)5(6,7)8;/h3*2,10H,1H3;
InChIKeyODGRTCBLUZXKII-UHFFFAOYSA-N
MW606.50 g/mol
LogP4.74
Rot. Bonds3

About neodymium;tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)

neodymium;tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one) (PubChem CID 162394304) has the molecular formula C15H15F9NdO6 and a molecular weight of 606.50 g/mol. Its IUPAC name is neodymium;tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one).

Molecular Properties

Compound Nameneodymium;tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)
PubChem CID162394304
Molecular FormulaC15H15F9NdO6
Molecular Weight606.50 g/mol
Exact Mass603.98
IUPAC Nameneodymium;tris(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.[Nd]
InChIInChI=1S/3C5H5F3O2.Nd/c3*1-3(9)2-4(10)5(6,7)8;/h3*2,10H,1H3;
InChIKeyODGRTCBLUZXKII-UHFFFAOYSA-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 ≤ 500606.50
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of neodymium;tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)?
The IUPAC name of neodymium;tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one) (CID 162394304) is neodymium;tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one).
What is the SMILES notation for neodymium;tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)?
The canonical SMILES for neodymium;tris(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.[Nd].
What is the InChIKey of neodymium;tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)?
The InChIKey is ODGRTCBLUZXKII-UHFFFAOYSA-N. The full InChI is InChI=1S/3C5H5F3O2.Nd/c3*1-3(9)2-4(10)5(6,7)8;/h3*2,10H,1H3;.
What are the key properties of neodymium;tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)?
neodymium;tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one) has a molecular weight of 606.50 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 neodymium;tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one) is sourced from PubChem (CID 162394304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).