aluminum;calcium;magnesium;zinc;barium(2+);copper(1+);octadecanoic acid;tris(octadecanoyl octadecanoate)

C126H246AlBaCaCuMgO11Zn+12 — CID 174429720

IUPACaluminum;calcium;magnesium;zinc;barium(2+);copper(1+);octadecanoic acid;tris(octadecanoyl octadecanoate)
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC.[Al+3].[Ba+2].[Ca+2].[Cu+].[Mg+2].[Zn+2]
InChIInChI=1S/3C36H70O3.C18H36O2.Al.Ba.Ca.Cu.Mg.Zn/c3*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;;;;/h3*3-34H2,1-2H3;2-17H2,1H3,(H,19,20);;;;;;/q;;;;+3;2*+2;+1;2*+2
InChIKeyFZWHACCQJNQDHU-UHFFFAOYSA-N
MW2294.97 g/mol
LogP42.54
Rot. Bonds112

About aluminum;calcium;magnesium;zinc;barium(2+);copper(1+);octadecanoic acid;tris(octadecanoyl octadecanoate)

aluminum;calcium;magnesium;zinc;barium(2+);copper(1+);octadecanoic acid;tris(octadecanoyl octadecanoate) (PubChem CID 174429720) has the molecular formula C126H246AlBaCaCuMgO11Zn+12 and a molecular weight of 2294.97 g/mol. Its IUPAC name is aluminum;calcium;magnesium;zinc;barium(2+);copper(1+);octadecanoic acid;tris(octadecanoyl octadecanoate).

Molecular Properties

Compound Namealuminum;calcium;magnesium;zinc;barium(2+);copper(1+);octadecanoic acid;tris(octadecanoyl octadecanoate)
PubChem CID174429720
Molecular FormulaC126H246AlBaCaCuMgO11Zn+12
Molecular Weight2294.97 g/mol
Exact Mass2291.56
IUPAC Namealuminum;calcium;magnesium;zinc;barium(2+);copper(1+);octadecanoic acid;tris(octadecanoyl octadecanoate)
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC.[Al+3].[Ba+2].[Ca+2].[Cu+].[Mg+2].[Zn+2]
InChIInChI=1S/3C36H70O3.C18H36O2.Al.Ba.Ca.Cu.Mg.Zn/c3*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;;;;/h3*3-34H2,1-2H3;2-17H2,1H3,(H,19,20);;;;;;/q;;;;+3;2*+2;+1;2*+2
InChIKeyFZWHACCQJNQDHU-UHFFFAOYSA-N
XLogP42.54
TPSA167.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds112
Heavy Atoms143
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002294.97
LogP ≤ 542.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

8-dodecanoyloxy-8-oxooctanoic acid
CID 175147193
9-decanoyloxy-9-oxononanoic acid
CID 170637743
4-dodecanoyloxy-4-oxobutanoic acid
CID 18175857
barium(2+);hydride;tetradecanoyl octadecanoate
CID 173487344
dimagnesium;hydride;octanoyl nonanoate
CID 173350216
henicosanoyl docosanoate
CID 175302110
ditetradecanoyl hexanedioate
CID 175560209
pentadecanoyl hexadecanoate
CID 87499774
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
acetic acid;octadecanoyl octadecanoate
CID 174501345
dodecanoyl dodecanoate;sulfane
CID 174888621

Frequently Asked Questions

What is the IUPAC name of aluminum;calcium;magnesium;zinc;barium(2+);copper(1+);octadecanoic acid;tris(octadecanoyl octadecanoate)?
The IUPAC name of aluminum;calcium;magnesium;zinc;barium(2+);copper(1+);octadecanoic acid;tris(octadecanoyl octadecanoate) (CID 174429720) is aluminum;calcium;magnesium;zinc;barium(2+);copper(1+);octadecanoic acid;tris(octadecanoyl octadecanoate).
What is the SMILES notation for aluminum;calcium;magnesium;zinc;barium(2+);copper(1+);octadecanoic acid;tris(octadecanoyl octadecanoate)?
The canonical SMILES for aluminum;calcium;magnesium;zinc;barium(2+);copper(1+);octadecanoic acid;tris(octadecanoyl octadecanoate) is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC.[Al+3].[Ba+2].[Ca+2].[Cu+].[Mg+2].[Zn+2].
What is the InChIKey of aluminum;calcium;magnesium;zinc;barium(2+);copper(1+);octadecanoic acid;tris(octadecanoyl octadecanoate)?
The InChIKey is FZWHACCQJNQDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C36H70O3.C18H36O2.Al.Ba.Ca.Cu.Mg.Zn/c3*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;;;;/h3*3-34H2,1-2H3;2-17H2,1H3,(H,19,20);;;;;;/q;;;;+3;2*+2;+1;2*+2.
What are the key properties of aluminum;calcium;magnesium;zinc;barium(2+);copper(1+);octadecanoic acid;tris(octadecanoyl octadecanoate)?
aluminum;calcium;magnesium;zinc;barium(2+);copper(1+);octadecanoic acid;tris(octadecanoyl octadecanoate) has a molecular weight of 2294.97 g/mol, XLogP of 42.54, 112 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;calcium;magnesium;zinc;barium(2+);copper(1+);octadecanoic acid;tris(octadecanoyl octadecanoate) is sourced from PubChem (CID 174429720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).