neodymium(3+);tris(tetradecanoate)

C42H81NdO6 — CID 175189497

IUPACneodymium(3+);tris(tetradecanoate)
SMILESCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].[Nd+3]
InChIInChI=1S/3C14H28O2.Nd/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;/h3*2-13H2,1H3,(H,15,16);/q;;;+3/p-3
InChIKeyWDVDPVIJYDKNIW-UHFFFAOYSA-K
MW826.34 g/mol
LogP10.31
Rot. Bonds36

About neodymium(3+);tris(tetradecanoate)

neodymium(3+);tris(tetradecanoate) (PubChem CID 175189497) has the molecular formula C42H81NdO6 and a molecular weight of 826.34 g/mol. Its IUPAC name is neodymium(3+);tris(tetradecanoate).

Molecular Properties

Compound Nameneodymium(3+);tris(tetradecanoate)
PubChem CID175189497
Molecular FormulaC42H81NdO6
Molecular Weight826.34 g/mol
Exact Mass823.51
IUPAC Nameneodymium(3+);tris(tetradecanoate)
SMILESCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].[Nd+3]
InChIInChI=1S/3C14H28O2.Nd/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;/h3*2-13H2,1H3,(H,15,16);/q;;;+3/p-3
InChIKeyWDVDPVIJYDKNIW-UHFFFAOYSA-K
XLogP10.31
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.34
LogP ≤ 510.31
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

tris(dodecanoate);neodymium(3+)
CID 15904715
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 neodymium(3+);tris(tetradecanoate)?
The IUPAC name of neodymium(3+);tris(tetradecanoate) (CID 175189497) is neodymium(3+);tris(tetradecanoate).
What is the SMILES notation for neodymium(3+);tris(tetradecanoate)?
The canonical SMILES for neodymium(3+);tris(tetradecanoate) is CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].[Nd+3].
What is the InChIKey of neodymium(3+);tris(tetradecanoate)?
The InChIKey is WDVDPVIJYDKNIW-UHFFFAOYSA-K. The full InChI is InChI=1S/3C14H28O2.Nd/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;/h3*2-13H2,1H3,(H,15,16);/q;;;+3/p-3.
What are the key properties of neodymium(3+);tris(tetradecanoate)?
neodymium(3+);tris(tetradecanoate) has a molecular weight of 826.34 g/mol, XLogP of 10.31, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for neodymium(3+);tris(tetradecanoate) is sourced from PubChem (CID 175189497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).