tris(2,2-dihexyloctanoate);neodymium(3+)

C60H117NdO6 — CID 159599311

IUPACtris(2,2-dihexyloctanoate);neodymium(3+)
SMILESCCCCCCC(CCCCCC)(CCCCCC)C(=O)[O-].CCCCCCC(CCCCCC)(CCCCCC)C(=O)[O-].CCCCCCC(CCCCCC)(CCCCCC)C(=O)[O-].[Nd+3]
InChIInChI=1S/3C20H40O2.Nd/c3*1-4-7-10-13-16-20(19(21)22,17-14-11-8-5-2)18-15-12-9-6-3;/h3*4-18H2,1-3H3,(H,21,22);/q;;;+3/p-3
InChIKeyMLGLKRXEKWLLJX-UHFFFAOYSA-K
MW1078.83 g/mol
LogP16.90
Rot. Bonds48

About tris(2,2-dihexyloctanoate);neodymium(3+)

tris(2,2-dihexyloctanoate);neodymium(3+) (PubChem CID 159599311) has the molecular formula C60H117NdO6 and a molecular weight of 1078.83 g/mol. Its IUPAC name is tris(2,2-dihexyloctanoate);neodymium(3+).

Molecular Properties

Compound Nametris(2,2-dihexyloctanoate);neodymium(3+)
PubChem CID159599311
Molecular FormulaC60H117NdO6
Molecular Weight1078.83 g/mol
Exact Mass1075.79
IUPAC Nametris(2,2-dihexyloctanoate);neodymium(3+)
SMILESCCCCCCC(CCCCCC)(CCCCCC)C(=O)[O-].CCCCCCC(CCCCCC)(CCCCCC)C(=O)[O-].CCCCCCC(CCCCCC)(CCCCCC)C(=O)[O-].[Nd+3]
InChIInChI=1S/3C20H40O2.Nd/c3*1-4-7-10-13-16-20(19(21)22,17-14-11-8-5-2)18-15-12-9-6-3;/h3*4-18H2,1-3H3,(H,21,22);/q;;;+3/p-3
InChIKeyMLGLKRXEKWLLJX-UHFFFAOYSA-K
XLogP16.90
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001078.83
LogP ≤ 516.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

chlorotin(3+);tris(2,2-dibutyloctadecanoate)
CID 173446918
calcium 2,2-didodecylpropanedioate
CID 153423845
calcium bis(2,2-diethylhexanoate)
CID 88636538
bis(2,2-diethylhexanoate);nickel(2+)
CID 175572173
2-hexyl-2-methylpentadecanoate
CID 57350898
dipotassium;2-dodecyl-2-hexylpropanedioate
CID 139411593
dibutyltin(2+);bis(2-nonyl-2-(sulfanylmethyl)undecanoate)
CID 87392974
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
bis(2,2-dimethyloctanoate);tin(2+) dihydride
CID 173040991
potassium;sodium;2,2-di(undecyl)propanedioate
CID 139411364

Frequently Asked Questions

What is the IUPAC name of tris(2,2-dihexyloctanoate);neodymium(3+)?
The IUPAC name of tris(2,2-dihexyloctanoate);neodymium(3+) (CID 159599311) is tris(2,2-dihexyloctanoate);neodymium(3+).
What is the SMILES notation for tris(2,2-dihexyloctanoate);neodymium(3+)?
The canonical SMILES for tris(2,2-dihexyloctanoate);neodymium(3+) is CCCCCCC(CCCCCC)(CCCCCC)C(=O)[O-].CCCCCCC(CCCCCC)(CCCCCC)C(=O)[O-].CCCCCCC(CCCCCC)(CCCCCC)C(=O)[O-].[Nd+3].
What is the InChIKey of tris(2,2-dihexyloctanoate);neodymium(3+)?
The InChIKey is MLGLKRXEKWLLJX-UHFFFAOYSA-K. The full InChI is InChI=1S/3C20H40O2.Nd/c3*1-4-7-10-13-16-20(19(21)22,17-14-11-8-5-2)18-15-12-9-6-3;/h3*4-18H2,1-3H3,(H,21,22);/q;;;+3/p-3.
What are the key properties of tris(2,2-dihexyloctanoate);neodymium(3+)?
tris(2,2-dihexyloctanoate);neodymium(3+) has a molecular weight of 1078.83 g/mol, XLogP of 16.90, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,2-dihexyloctanoate);neodymium(3+) is sourced from PubChem (CID 159599311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).