aluminum;sodium;zinc;octanoate;sulfate;dodecahydrate

C8H39AlNaO18SZn+3 — CID 159393513

IUPACaluminum;sodium;zinc;octanoate;sulfate;dodecahydrate
SMILESCCCCCCCC(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O=S(=O)([O-])[O-].[Al+3].[Na+].[Zn+2]
InChIInChI=1S/C8H16O2.Al.Na.H2O4S.12H2O.Zn/c1-2-3-4-5-6-7-8(9)10;;;1-5(2,3)4;;;;;;;;;;;;;/h2-7H2,1H3,(H,9,10);;;(H2,1,2,3,4);12*1H2;/q;+3;+1;;;;;;;;;;;;;;+2/p-3
InChIKeyLMKPKTHXCLBOOZ-UHFFFAOYSA-K
MW570.81 g/mol
LogP-13.52
Rot. Bonds6

About aluminum;sodium;zinc;octanoate;sulfate;dodecahydrate

aluminum;sodium;zinc;octanoate;sulfate;dodecahydrate (PubChem CID 159393513) has the molecular formula C8H39AlNaO18SZn+3 and a molecular weight of 570.81 g/mol. Its IUPAC name is aluminum;sodium;zinc;octanoate;sulfate;dodecahydrate.

Molecular Properties

Compound Namealuminum;sodium;zinc;octanoate;sulfate;dodecahydrate
PubChem CID159393513
Molecular FormulaC8H39AlNaO18SZn+3
Molecular Weight570.81 g/mol
Exact Mass569.08
IUPAC Namealuminum;sodium;zinc;octanoate;sulfate;dodecahydrate
SMILESCCCCCCCC(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O=S(=O)([O-])[O-].[Al+3].[Na+].[Zn+2]
InChIInChI=1S/C8H16O2.Al.Na.H2O4S.12H2O.Zn/c1-2-3-4-5-6-7-8(9)10;;;1-5(2,3)4;;;;;;;;;;;;;/h2-7H2,1H3,(H,9,10);;;(H2,1,2,3,4);12*1H2;/q;+3;+1;;;;;;;;;;;;;;+2/p-3
InChIKeyLMKPKTHXCLBOOZ-UHFFFAOYSA-K
XLogP-13.52
TPSA498.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.81
LogP ≤ 5-13.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

aluminum;octadecanoate;sulfate;hydrate
CID 175403950
aluminum;magnesium;octadecanoate;sulfate
CID 158620675
aluminum;zinc;pentakis(octadecanoate)
CID 157349852
lithium;sodium;bis(octadecanoate)
CID 159275770
aluminum;lithium;tetrakis(octadecanoate)
CID 159733427
aluminum;azanium;zinc;octadecanoate;tetradecanoate
CID 19601869
aluminum tris(dodecanoate)
CID 18764696
aluminum octanoate
CID 23176142
silver octanoate
CID 15250566
sodium heptadecanoate
CID 23663632
dizinc bis(octadecanoate)
CID 21187064
sodium pentadecanoate
CID 23663638

Frequently Asked Questions

What is the IUPAC name of aluminum;sodium;zinc;octanoate;sulfate;dodecahydrate?
The IUPAC name of aluminum;sodium;zinc;octanoate;sulfate;dodecahydrate (CID 159393513) is aluminum;sodium;zinc;octanoate;sulfate;dodecahydrate.
What is the SMILES notation for aluminum;sodium;zinc;octanoate;sulfate;dodecahydrate?
The canonical SMILES for aluminum;sodium;zinc;octanoate;sulfate;dodecahydrate is CCCCCCCC(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O=S(=O)([O-])[O-].[Al+3].[Na+].[Zn+2].
What is the InChIKey of aluminum;sodium;zinc;octanoate;sulfate;dodecahydrate?
The InChIKey is LMKPKTHXCLBOOZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C8H16O2.Al.Na.H2O4S.12H2O.Zn/c1-2-3-4-5-6-7-8(9)10;;;1-5(2,3)4;;;;;;;;;;;;;/h2-7H2,1H3,(H,9,10);;;(H2,1,2,3,4);12*1H2;/q;+3;+1;;;;;;;;;;;;;;+2/p-3.
What are the key properties of aluminum;sodium;zinc;octanoate;sulfate;dodecahydrate?
aluminum;sodium;zinc;octanoate;sulfate;dodecahydrate has a molecular weight of 570.81 g/mol, XLogP of -13.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;sodium;zinc;octanoate;sulfate;dodecahydrate is sourced from PubChem (CID 159393513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).