aluminum tris((Z)-octadec-9-enoate)

C54H99AlO6 — CID 6433210

IUPACaluminum tris((Z)-octadec-9-enoate)
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Al+3]
InChIInChI=1S/3C18H34O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;;+3/p-3/b3*10-9-;
InChIKeyIKCOOALACZVGLI-GNOQXXQHSA-K
MW871.36 g/mol
LogP13.94
Rot. Bonds45

About aluminum tris((Z)-octadec-9-enoate)

aluminum tris((Z)-octadec-9-enoate) (PubChem CID 6433210) has the molecular formula C54H99AlO6 and a molecular weight of 871.36 g/mol. Its IUPAC name is aluminum tris((Z)-octadec-9-enoate).

Molecular Properties

Compound Namealuminum tris((Z)-octadec-9-enoate)
PubChem CID6433210
Molecular FormulaC54H99AlO6
Molecular Weight871.36 g/mol
Exact Mass870.73
IUPAC Namealuminum tris((Z)-octadec-9-enoate)
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Al+3]
InChIInChI=1S/3C18H34O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;;+3/p-3/b3*10-9-;
InChIKeyIKCOOALACZVGLI-GNOQXXQHSA-K
XLogP13.94
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.36
LogP ≤ 513.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of aluminum tris((Z)-octadec-9-enoate)?
The IUPAC name of aluminum tris((Z)-octadec-9-enoate) (CID 6433210) is aluminum tris((Z)-octadec-9-enoate).
What is the SMILES notation for aluminum tris((Z)-octadec-9-enoate)?
The canonical SMILES for aluminum tris((Z)-octadec-9-enoate) is CCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Al+3].
What is the InChIKey of aluminum tris((Z)-octadec-9-enoate)?
The InChIKey is IKCOOALACZVGLI-GNOQXXQHSA-K. The full InChI is InChI=1S/3C18H34O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;;+3/p-3/b3*10-9-;.
What are the key properties of aluminum tris((Z)-octadec-9-enoate)?
aluminum tris((Z)-octadec-9-enoate) has a molecular weight of 871.36 g/mol, XLogP of 13.94, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris((Z)-octadec-9-enoate) is sourced from PubChem (CID 6433210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).