hexakis(octadecanoic acid);zinc;zirconium

C108H216O12ZnZr — CID 138753420

IUPAChexakis(octadecanoic acid);zinc;zirconium
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.[Zn].[Zr]
InChIInChI=1S/6C18H36O2.Zn.Zr/c6*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h6*2-17H2,1H3,(H,19,20);;
InChIKeySWVKHVXZXKJPFC-UHFFFAOYSA-N
MW1863.52 g/mol
LogP37.99
Rot. Bonds96

About hexakis(octadecanoic acid);zinc;zirconium

hexakis(octadecanoic acid);zinc;zirconium (PubChem CID 138753420) has the molecular formula C108H216O12ZnZr and a molecular weight of 1863.52 g/mol. Its IUPAC name is hexakis(octadecanoic acid);zinc;zirconium.

Molecular Properties

Compound Namehexakis(octadecanoic acid);zinc;zirconium
PubChem CID138753420
Molecular FormulaC108H216O12ZnZr
Molecular Weight1863.52 g/mol
Exact Mass1859.46
IUPAC Namehexakis(octadecanoic acid);zinc;zirconium
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.[Zn].[Zr]
InChIInChI=1S/6C18H36O2.Zn.Zr/c6*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h6*2-17H2,1H3,(H,19,20);;
InChIKeySWVKHVXZXKJPFC-UHFFFAOYSA-N
XLogP37.99
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds96
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001863.52
LogP ≤ 537.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of hexakis(octadecanoic acid);zinc;zirconium?
The IUPAC name of hexakis(octadecanoic acid);zinc;zirconium (CID 138753420) is hexakis(octadecanoic acid);zinc;zirconium.
What is the SMILES notation for hexakis(octadecanoic acid);zinc;zirconium?
The canonical SMILES for hexakis(octadecanoic acid);zinc;zirconium is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.[Zn].[Zr].
What is the InChIKey of hexakis(octadecanoic acid);zinc;zirconium?
The InChIKey is SWVKHVXZXKJPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/6C18H36O2.Zn.Zr/c6*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h6*2-17H2,1H3,(H,19,20);;.
What are the key properties of hexakis(octadecanoic acid);zinc;zirconium?
hexakis(octadecanoic acid);zinc;zirconium has a molecular weight of 1863.52 g/mol, XLogP of 37.99, 96 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(octadecanoic acid);zinc;zirconium is sourced from PubChem (CID 138753420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).