tris((Z)-but-2-enedioate);neodymium

C12H6NdO12-6 — CID 139595444

IUPACtris((Z)-but-2-enedioate);neodymium
SMILESO=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-].[Nd]
InChIInChI=1S/3C4H4O4.Nd/c3*5-3(6)1-2-4(7)8;/h3*1-2H,(H,5,6)(H,7,8);/p-6/b3*2-1-;
InChIKeyIQPVPKULAAVXAE-JVUUZWNBSA-H
MW486.41 g/mol
LogP-8.87
Rot. Bonds6

About tris((Z)-but-2-enedioate);neodymium

tris((Z)-but-2-enedioate);neodymium (PubChem CID 139595444) has the molecular formula C12H6NdO12-6 and a molecular weight of 486.41 g/mol. Its IUPAC name is tris((Z)-but-2-enedioate);neodymium.

Molecular Properties

Compound Nametris((Z)-but-2-enedioate);neodymium
PubChem CID139595444
Molecular FormulaC12H6NdO12-6
Molecular Weight486.41 g/mol
Exact Mass483.90
IUPAC Nametris((Z)-but-2-enedioate);neodymium
SMILESO=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-].[Nd]
InChIInChI=1S/3C4H4O4.Nd/c3*5-3(6)1-2-4(7)8;/h3*1-2H,(H,5,6)(H,7,8);/p-6/b3*2-1-;
InChIKeyIQPVPKULAAVXAE-JVUUZWNBSA-H
XLogP-8.87
TPSA240.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.41
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
tris((E)-but-2-enedioate);bis(ytterbium(3+))
CID 158085240
dicalcium bis((Z)-but-2-enedioate)
CID 160931000
dizinc bis(but-2-enedioate)
CID 173264948
tris((Z)-but-2-enedioate);bis(cobalt(3+))
CID 158794595
disodium;(Z)-but-2-enedioate;dihydrate
CID 90473230
cesium;(Z)-but-2-enedioate;molybdenum(4+)
CID 175894957

Frequently Asked Questions

What is the IUPAC name of tris((Z)-but-2-enedioate);neodymium?
The IUPAC name of tris((Z)-but-2-enedioate);neodymium (CID 139595444) is tris((Z)-but-2-enedioate);neodymium.
What is the SMILES notation for tris((Z)-but-2-enedioate);neodymium?
The canonical SMILES for tris((Z)-but-2-enedioate);neodymium 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-].[Nd].
What is the InChIKey of tris((Z)-but-2-enedioate);neodymium?
The InChIKey is IQPVPKULAAVXAE-JVUUZWNBSA-H. The full InChI is InChI=1S/3C4H4O4.Nd/c3*5-3(6)1-2-4(7)8;/h3*1-2H,(H,5,6)(H,7,8);/p-6/b3*2-1-;.
What are the key properties of tris((Z)-but-2-enedioate);neodymium?
tris((Z)-but-2-enedioate);neodymium has a molecular weight of 486.41 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((Z)-but-2-enedioate);neodymium is sourced from PubChem (CID 139595444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).