cerium(3+);tris(heptadecanoate)

C51H99CeO6 — CID 109374153

IUPACcerium(3+);tris(heptadecanoate)
SMILESCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCC(=O)[O-].[Ce+3]
InChIInChI=1S/3C17H34O2.Ce/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19;/h3*2-16H2,1H3,(H,18,19);/q;;;+3/p-3
InChIKeyJYFKGPVMCYLHGB-UHFFFAOYSA-K
MW948.46 g/mol
LogP13.82
Rot. Bonds45

About cerium(3+);tris(heptadecanoate)

cerium(3+);tris(heptadecanoate) (PubChem CID 109374153) has the molecular formula C51H99CeO6 and a molecular weight of 948.46 g/mol. Its IUPAC name is cerium(3+);tris(heptadecanoate).

Molecular Properties

Compound Namecerium(3+);tris(heptadecanoate)
PubChem CID109374153
Molecular FormulaC51H99CeO6
Molecular Weight948.46 g/mol
Exact Mass947.65
IUPAC Namecerium(3+);tris(heptadecanoate)
SMILESCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCC(=O)[O-].[Ce+3]
InChIInChI=1S/3C17H34O2.Ce/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19;/h3*2-16H2,1H3,(H,18,19);/q;;;+3/p-3
InChIKeyJYFKGPVMCYLHGB-UHFFFAOYSA-K
XLogP13.82
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.46
LogP ≤ 513.82
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

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CID 23623890
octadecanoate
CID 3033836
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magnesium;docosanoate;octadecanoate
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Frequently Asked Questions

What is the IUPAC name of cerium(3+);tris(heptadecanoate)?
The IUPAC name of cerium(3+);tris(heptadecanoate) (CID 109374153) is cerium(3+);tris(heptadecanoate).
What is the SMILES notation for cerium(3+);tris(heptadecanoate)?
The canonical SMILES for cerium(3+);tris(heptadecanoate) is CCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCC(=O)[O-].[Ce+3].
What is the InChIKey of cerium(3+);tris(heptadecanoate)?
The InChIKey is JYFKGPVMCYLHGB-UHFFFAOYSA-K. The full InChI is InChI=1S/3C17H34O2.Ce/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19;/h3*2-16H2,1H3,(H,18,19);/q;;;+3/p-3.
What are the key properties of cerium(3+);tris(heptadecanoate)?
cerium(3+);tris(heptadecanoate) has a molecular weight of 948.46 g/mol, XLogP of 13.82, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cerium(3+);tris(heptadecanoate) is sourced from PubChem (CID 109374153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).