tris(dodecanoate);neodymium(3+)

C36H69NdO6 — CID 15904715

IUPACtris(dodecanoate);neodymium(3+)
SMILESCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].[Nd+3]
InChIInChI=1S/3C12H24O2.Nd/c3*1-2-3-4-5-6-7-8-9-10-11-12(13)14;/h3*2-11H2,1H3,(H,13,14);/q;;;+3/p-3
InChIKeyCYIJLHDAHSVPJD-UHFFFAOYSA-K
MW742.18 g/mol
LogP7.97
Rot. Bonds30

About tris(dodecanoate);neodymium(3+)

tris(dodecanoate);neodymium(3+) (PubChem CID 15904715) has the molecular formula C36H69NdO6 and a molecular weight of 742.18 g/mol. Its IUPAC name is tris(dodecanoate);neodymium(3+).

Molecular Properties

Compound Nametris(dodecanoate);neodymium(3+)
PubChem CID15904715
Molecular FormulaC36H69NdO6
Molecular Weight742.18 g/mol
Exact Mass739.42
IUPAC Nametris(dodecanoate);neodymium(3+)
SMILESCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].[Nd+3]
InChIInChI=1S/3C12H24O2.Nd/c3*1-2-3-4-5-6-7-8-9-10-11-12(13)14;/h3*2-11H2,1H3,(H,13,14);/q;;;+3/p-3
InChIKeyCYIJLHDAHSVPJD-UHFFFAOYSA-K
XLogP7.97
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.18
LogP ≤ 57.97
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

neodymium(3+);tris(tetradecanoate)
CID 175189497
CID 173418360
CID 173418360
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
aluminum tris(dodecanoate)
CID 18764696
tripotassium;dodecanoate;hexadecanoate;tetradecanoate
CID 161147915
calcium;hexadecanoate;octadecanoate
CID 22065418
dimagnesium;octadecanoate
CID 19105820
magnesium;docosanoate;octadecanoate
CID 158868243
manganese(2+);bis(tricosanoate)
CID 100951425
decanoate;lanthanum(3+)
CID 21139452

Frequently Asked Questions

What is the IUPAC name of tris(dodecanoate);neodymium(3+)?
The IUPAC name of tris(dodecanoate);neodymium(3+) (CID 15904715) is tris(dodecanoate);neodymium(3+).
What is the SMILES notation for tris(dodecanoate);neodymium(3+)?
The canonical SMILES for tris(dodecanoate);neodymium(3+) is CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].[Nd+3].
What is the InChIKey of tris(dodecanoate);neodymium(3+)?
The InChIKey is CYIJLHDAHSVPJD-UHFFFAOYSA-K. The full InChI is InChI=1S/3C12H24O2.Nd/c3*1-2-3-4-5-6-7-8-9-10-11-12(13)14;/h3*2-11H2,1H3,(H,13,14);/q;;;+3/p-3.
What are the key properties of tris(dodecanoate);neodymium(3+)?
tris(dodecanoate);neodymium(3+) has a molecular weight of 742.18 g/mol, XLogP of 7.97, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(dodecanoate);neodymium(3+) is sourced from PubChem (CID 15904715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).