gadolinium(3+);tris(2-methylprop-2-enoate)

C12H15GdO6 — CID 162156326

IUPACgadolinium(3+);tris(2-methylprop-2-enoate)
SMILESC=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].[Gd+3]
InChIInChI=1S/3C4H6O2.Gd/c3*1-3(2)4(5)6;/h3*1H2,2H3,(H,5,6);/q;;;+3/p-3
InChIKeyZLWIERXFKXYFIT-UHFFFAOYSA-K
MW412.50 g/mol
LogP-2.06
Rot. Bonds3

About gadolinium(3+);tris(2-methylprop-2-enoate)

gadolinium(3+);tris(2-methylprop-2-enoate) (PubChem CID 162156326) has the molecular formula C12H15GdO6 and a molecular weight of 412.50 g/mol. Its IUPAC name is gadolinium(3+);tris(2-methylprop-2-enoate).

Molecular Properties

Compound Namegadolinium(3+);tris(2-methylprop-2-enoate)
PubChem CID162156326
Molecular FormulaC12H15GdO6
Molecular Weight412.50 g/mol
Exact Mass413.01
IUPAC Namegadolinium(3+);tris(2-methylprop-2-enoate)
SMILESC=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].[Gd+3]
InChIInChI=1S/3C4H6O2.Gd/c3*1-3(2)4(5)6;/h3*1H2,2H3,(H,5,6);/q;;;+3/p-3
InChIKeyZLWIERXFKXYFIT-UHFFFAOYSA-K
XLogP-2.06
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 5-2.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze gadolinium(3+);tris(2-methylprop-2-enoate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylprop-2-enoate
CID 19005746
hexakis(2-methylprop-2-enoate);molybdenum
CID 173015670
bis(2-methylprop-2-enoate);samarium
CID 175299700
sodium;ethene;2-methylprop-2-enoate
CID 23688925
calcium;2-methylprop-2-enoate;chloride
CID 174912380
chromium(3+);2-methylprop-2-enoate;chloride
CID 19738661
CID 159432817
CID 159432817
tris(cyclododecane);bis(2-methylprop-2-enoate)
CID 22328247
2-methylprop-2-enoate;trifluoromethane
CID 158491697
potassium;ethene;2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 23715908
sodium;ethene;2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 159840606
2-methylprop-2-enoate isocyanate
CID 86653408

Frequently Asked Questions

What is the IUPAC name of gadolinium(3+);tris(2-methylprop-2-enoate)?
The IUPAC name of gadolinium(3+);tris(2-methylprop-2-enoate) (CID 162156326) is gadolinium(3+);tris(2-methylprop-2-enoate).
What is the SMILES notation for gadolinium(3+);tris(2-methylprop-2-enoate)?
The canonical SMILES for gadolinium(3+);tris(2-methylprop-2-enoate) is C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].[Gd+3].
What is the InChIKey of gadolinium(3+);tris(2-methylprop-2-enoate)?
The InChIKey is ZLWIERXFKXYFIT-UHFFFAOYSA-K. The full InChI is InChI=1S/3C4H6O2.Gd/c3*1-3(2)4(5)6;/h3*1H2,2H3,(H,5,6);/q;;;+3/p-3.
What are the key properties of gadolinium(3+);tris(2-methylprop-2-enoate)?
gadolinium(3+);tris(2-methylprop-2-enoate) has a molecular weight of 412.50 g/mol, XLogP of -2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for gadolinium(3+);tris(2-methylprop-2-enoate) is sourced from PubChem (CID 162156326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).