tris(cyclohexanecarboxylate);neodymium(3+)

C21H33NdO6 — CID 21259897

IUPACtris(cyclohexanecarboxylate);neodymium(3+)
SMILESO=C([O-])C1CCCCC1.O=C([O-])C1CCCCC1.O=C([O-])C1CCCCC1.[Nd+3]
InChIInChI=1S/3C7H12O2.Nd/c3*8-7(9)6-4-2-1-3-5-6;/h3*6H,1-5H2,(H,8,9);/q;;;+3/p-3
InChIKeyACIIURKHTPQCPL-UHFFFAOYSA-K
MW525.73 g/mol
LogP0.95
Rot. Bonds3

About tris(cyclohexanecarboxylate);neodymium(3+)

tris(cyclohexanecarboxylate);neodymium(3+) (PubChem CID 21259897) has the molecular formula C21H33NdO6 and a molecular weight of 525.73 g/mol. Its IUPAC name is tris(cyclohexanecarboxylate);neodymium(3+).

Molecular Properties

Compound Nametris(cyclohexanecarboxylate);neodymium(3+)
PubChem CID21259897
Molecular FormulaC21H33NdO6
Molecular Weight525.73 g/mol
Exact Mass523.14
IUPAC Nametris(cyclohexanecarboxylate);neodymium(3+)
SMILESO=C([O-])C1CCCCC1.O=C([O-])C1CCCCC1.O=C([O-])C1CCCCC1.[Nd+3]
InChIInChI=1S/3C7H12O2.Nd/c3*8-7(9)6-4-2-1-3-5-6;/h3*6H,1-5H2,(H,8,9);/q;;;+3/p-3
InChIKeyACIIURKHTPQCPL-UHFFFAOYSA-K
XLogP0.95
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.73
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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bis(cyclohexanecarboxylate);indium(3+);chloride
CID 160994257
azanium cyclobutanecarboxylate
CID 160775595
sodium 4-hydroxycyclododecane-1-carboxylate
CID 23699033
trisodium;cyclopropanecarboxylate
CID 141381064
cyclopentanecarboxylate;tris(2-hydroxyethyl)azanium
CID 158170706
disodium;bis(cyclopentanecarboxylate);methanedithiolate;molybdenum;molybdenum(3+);sulfanide
CID 23229980
calcium cyclohexane-1,3-dicarboxylate
CID 140879538
dicyclohexylmethanone;formaldehyde
CID 175300134
azaniumylmethylazanium;cyclohexane-1,4-dicarboxylate
CID 163546448

Frequently Asked Questions

What is the IUPAC name of tris(cyclohexanecarboxylate);neodymium(3+)?
The IUPAC name of tris(cyclohexanecarboxylate);neodymium(3+) (CID 21259897) is tris(cyclohexanecarboxylate);neodymium(3+).
What is the SMILES notation for tris(cyclohexanecarboxylate);neodymium(3+)?
The canonical SMILES for tris(cyclohexanecarboxylate);neodymium(3+) is O=C([O-])C1CCCCC1.O=C([O-])C1CCCCC1.O=C([O-])C1CCCCC1.[Nd+3].
What is the InChIKey of tris(cyclohexanecarboxylate);neodymium(3+)?
The InChIKey is ACIIURKHTPQCPL-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H12O2.Nd/c3*8-7(9)6-4-2-1-3-5-6;/h3*6H,1-5H2,(H,8,9);/q;;;+3/p-3.
What are the key properties of tris(cyclohexanecarboxylate);neodymium(3+)?
tris(cyclohexanecarboxylate);neodymium(3+) has a molecular weight of 525.73 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(cyclohexanecarboxylate);neodymium(3+) is sourced from PubChem (CID 21259897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).