tris((E)-but-2-enedioate);bis(ytterbium(3+))

C12H6O12Yb2 — CID 158085240

IUPACtris((E)-but-2-enedioate);bis(ytterbium(3+))
SMILESO=C([O-])/C=C/C(=O)[O-].O=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-].[Yb+3].[Yb+3]
InChIInChI=1S/3C4H4O4.2Yb/c3*5-3(6)1-2-4(7)8;;/h3*1-2H,(H,5,6)(H,7,8);;/q;;;2*+3/p-6/b2-1+;2*2-1-;;
InChIKeyAFMULZOMYKRNEO-VOOOKCPJSA-H
MW688.25 g/mol
LogP-8.87
Rot. Bonds6

About tris((E)-but-2-enedioate);bis(ytterbium(3+))

tris((E)-but-2-enedioate);bis(ytterbium(3+)) (PubChem CID 158085240) has the molecular formula C12H6O12Yb2 and a molecular weight of 688.25 g/mol. Its IUPAC name is tris((E)-but-2-enedioate);bis(ytterbium(3+)).

Molecular Properties

Compound Nametris((E)-but-2-enedioate);bis(ytterbium(3+))
PubChem CID158085240
Molecular FormulaC12H6O12Yb2
Molecular Weight688.25 g/mol
Exact Mass689.86
IUPAC Nametris((E)-but-2-enedioate);bis(ytterbium(3+))
SMILESO=C([O-])/C=C/C(=O)[O-].O=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-].[Yb+3].[Yb+3]
InChIInChI=1S/3C4H4O4.2Yb/c3*5-3(6)1-2-4(7)8;;/h3*1-2H,(H,5,6)(H,7,8);;/q;;;2*+3/p-6/b2-1+;2*2-1-;;
InChIKeyAFMULZOMYKRNEO-VOOOKCPJSA-H
XLogP-8.87
TPSA240.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.25
LogP ≤ 5-8.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enedioate
CID 5460307
but-2-enedioate;manganese(2+)
CID 57354505
disodium;(Z)-but-2-enedioate
CID 6364608
bis((Z)-but-2-enedioate);copper
CID 172736667
disodium;(2,3-13C2)but-2-enedioate
CID 118797082
beryllium (Z)-but-2-enedioate
CID 140577680
dicalcium bis((Z)-but-2-enedioate)
CID 160931000
tris((Z)-but-2-enedioate);bis(cobalt(3+))
CID 158794595
dizinc bis(but-2-enedioate)
CID 173264948
tris((Z)-but-2-enedioate);neodymium
CID 139595444
calcium;but-2-enedioate;trihydrate
CID 74057853
disodium;(Z)-but-2-enedioate;dihydrate
CID 90473230

Frequently Asked Questions

What is the IUPAC name of tris((E)-but-2-enedioate);bis(ytterbium(3+))?
The IUPAC name of tris((E)-but-2-enedioate);bis(ytterbium(3+)) (CID 158085240) is tris((E)-but-2-enedioate);bis(ytterbium(3+)).
What is the SMILES notation for tris((E)-but-2-enedioate);bis(ytterbium(3+))?
The canonical SMILES for tris((E)-but-2-enedioate);bis(ytterbium(3+)) is O=C([O-])/C=C/C(=O)[O-].O=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-].[Yb+3].[Yb+3].
What is the InChIKey of tris((E)-but-2-enedioate);bis(ytterbium(3+))?
The InChIKey is AFMULZOMYKRNEO-VOOOKCPJSA-H. The full InChI is InChI=1S/3C4H4O4.2Yb/c3*5-3(6)1-2-4(7)8;;/h3*1-2H,(H,5,6)(H,7,8);;/q;;;2*+3/p-6/b2-1+;2*2-1-;;.
What are the key properties of tris((E)-but-2-enedioate);bis(ytterbium(3+))?
tris((E)-but-2-enedioate);bis(ytterbium(3+)) has a molecular weight of 688.25 g/mol, XLogP of -8.87, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris((E)-but-2-enedioate);bis(ytterbium(3+)) is sourced from PubChem (CID 158085240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).