gadolinium(3+);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)

C33H57GdO6 — CID 5483717

IUPACgadolinium(3+);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
SMILESCC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.[Gd+3]
InChIInChI=1S/3C11H20O2.Gd/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;/q;;;+3/p-3/b3*8-7-;
InChIKeyDPHFYRREQBVMBY-LWTKGLMZSA-K
MW707.06 g/mol
LogP5.68
Rot. Bonds3

About gadolinium(3+);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)

gadolinium(3+);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate) (PubChem CID 5483717) has the molecular formula C33H57GdO6 and a molecular weight of 707.06 g/mol. Its IUPAC name is gadolinium(3+);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate).

Molecular Properties

Compound Namegadolinium(3+);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
PubChem CID5483717
Molecular FormulaC33H57GdO6
Molecular Weight707.06 g/mol
Exact Mass707.34
IUPAC Namegadolinium(3+);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
SMILESCC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.[Gd+3]
InChIInChI=1S/3C11H20O2.Gd/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;/q;;;+3/p-3/b3*8-7-;
InChIKeyDPHFYRREQBVMBY-LWTKGLMZSA-K
XLogP5.68
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.06
LogP ≤ 55.68
H-Bond Donors ≤ 50
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 gadolinium(3+);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)?
The IUPAC name of gadolinium(3+);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate) (CID 5483717) is gadolinium(3+);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate).
What is the SMILES notation for gadolinium(3+);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)?
The canonical SMILES for gadolinium(3+);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate) is CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.[Gd+3].
What is the InChIKey of gadolinium(3+);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)?
The InChIKey is DPHFYRREQBVMBY-LWTKGLMZSA-K. The full InChI is InChI=1S/3C11H20O2.Gd/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;/q;;;+3/p-3/b3*8-7-;.
What are the key properties of gadolinium(3+);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)?
gadolinium(3+);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate) has a molecular weight of 707.06 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for gadolinium(3+);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate) is sourced from PubChem (CID 5483717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).