neodymium(3+);tris(oct-2-enoate)

C24H39NdO6 — CID 158634826

IUPACneodymium(3+);tris(oct-2-enoate)
SMILESCCCCCC=CC(=O)[O-].CCCCCC=CC(=O)[O-].CCCCCC=CC(=O)[O-].[Nd+3]
InChIInChI=1S/3C8H14O2.Nd/c3*1-2-3-4-5-6-7-8(9)10;/h3*6-7H,2-5H2,1H3,(H,9,10);/q;;;+3/p-3
InChIKeyHZQIZMJRGISELS-UHFFFAOYSA-K
MW567.81 g/mol
LogP2.62
Rot. Bonds15

About neodymium(3+);tris(oct-2-enoate)

neodymium(3+);tris(oct-2-enoate) (PubChem CID 158634826) has the molecular formula C24H39NdO6 and a molecular weight of 567.81 g/mol. Its IUPAC name is neodymium(3+);tris(oct-2-enoate).

Molecular Properties

Compound Nameneodymium(3+);tris(oct-2-enoate)
PubChem CID158634826
Molecular FormulaC24H39NdO6
Molecular Weight567.81 g/mol
Exact Mass565.18
IUPAC Nameneodymium(3+);tris(oct-2-enoate)
SMILESCCCCCC=CC(=O)[O-].CCCCCC=CC(=O)[O-].CCCCCC=CC(=O)[O-].[Nd+3]
InChIInChI=1S/3C8H14O2.Nd/c3*1-2-3-4-5-6-7-8(9)10;/h3*6-7H,2-5H2,1H3,(H,9,10);/q;;;+3/p-3
InChIKeyHZQIZMJRGISELS-UHFFFAOYSA-K
XLogP2.62
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.81
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

lead(2+);bis(undec-2-enoate)
CID 87254257
lithium nonadec-2-enoate
CID 139791513
azanium dec-2-enoate
CID 162335967
manganese(2+);bis(undec-2-enoate)
CID 89315247
magnesium bis(dec-2-enoate)
CID 159853408
diazanium;ethanolate;undec-2-enoate
CID 141132722
calcium bis(hept-2-enoate)
CID 141143408
(2E,4Z,6E,8Z,10Z)-icosa-2,4,6,8,10-pentaenoate
CID 21145301
bismuth bis((2E,4E)-dodeca-2,4-dienoate)
CID 6433559
sodium icosa-2,4,6,8-tetraenoate
CID 165168536
sodium docosa-2,4,6,8,10,12-hexaenoate
CID 173150739
silver icosa-2,4,6,8,10-pentaenoate
CID 173148678

Frequently Asked Questions

What is the IUPAC name of neodymium(3+);tris(oct-2-enoate)?
The IUPAC name of neodymium(3+);tris(oct-2-enoate) (CID 158634826) is neodymium(3+);tris(oct-2-enoate).
What is the SMILES notation for neodymium(3+);tris(oct-2-enoate)?
The canonical SMILES for neodymium(3+);tris(oct-2-enoate) is CCCCCC=CC(=O)[O-].CCCCCC=CC(=O)[O-].CCCCCC=CC(=O)[O-].[Nd+3].
What is the InChIKey of neodymium(3+);tris(oct-2-enoate)?
The InChIKey is HZQIZMJRGISELS-UHFFFAOYSA-K. The full InChI is InChI=1S/3C8H14O2.Nd/c3*1-2-3-4-5-6-7-8(9)10;/h3*6-7H,2-5H2,1H3,(H,9,10);/q;;;+3/p-3.
What are the key properties of neodymium(3+);tris(oct-2-enoate)?
neodymium(3+);tris(oct-2-enoate) has a molecular weight of 567.81 g/mol, XLogP of 2.62, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for neodymium(3+);tris(oct-2-enoate) is sourced from PubChem (CID 158634826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).