aluminum;octadecanoate;sulfate;hydrate

C18H37AlO7S — CID 175403950

IUPACaluminum;octadecanoate;sulfate;hydrate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].O.O=S(=O)([O-])[O-].[Al+3]
InChIInChI=1S/C18H36O2.Al.H2O4S.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;1-5(2,3)4;/h2-17H2,1H3,(H,19,20);;(H2,1,2,3,4);1H2/q;+3;;/p-3
InChIKeyLNQIEBFWWNXQFB-UHFFFAOYSA-K
MW424.54 g/mol
LogP2.45
Rot. Bonds16

About aluminum;octadecanoate;sulfate;hydrate

aluminum;octadecanoate;sulfate;hydrate (PubChem CID 175403950) has the molecular formula C18H37AlO7S and a molecular weight of 424.54 g/mol. Its IUPAC name is aluminum;octadecanoate;sulfate;hydrate.

Molecular Properties

Compound Namealuminum;octadecanoate;sulfate;hydrate
PubChem CID175403950
Molecular FormulaC18H37AlO7S
Molecular Weight424.54 g/mol
Exact Mass424.21
IUPAC Namealuminum;octadecanoate;sulfate;hydrate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].O.O=S(=O)([O-])[O-].[Al+3]
InChIInChI=1S/C18H36O2.Al.H2O4S.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;1-5(2,3)4;/h2-17H2,1H3,(H,19,20);;(H2,1,2,3,4);1H2/q;+3;;/p-3
InChIKeyLNQIEBFWWNXQFB-UHFFFAOYSA-K
XLogP2.45
TPSA151.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

aluminum;sodium;zinc;octanoate;sulfate;dodecahydrate
CID 159393513
aluminum;magnesium;octadecanoate;sulfate
CID 158620675
aluminum;lithium;tetrakis(octadecanoate)
CID 159733427
aluminum octanoate
CID 23176142
silver octanoate
CID 15250566
aluminum tris(dodecanoate)
CID 18764696
lithium octatriacontanoate
CID 139791501
lithium nonapentacontanoate
CID 139791529
tetrasilver;tetrakis(decanoate)
CID 173175314
aluminum;zinc;pentakis(octadecanoate)
CID 157349852
aluminum;calcium;bis(octadecanoate)
CID 19387726
lithium;sodium;bis(octadecanoate)
CID 159275770

Frequently Asked Questions

What is the IUPAC name of aluminum;octadecanoate;sulfate;hydrate?
The IUPAC name of aluminum;octadecanoate;sulfate;hydrate (CID 175403950) is aluminum;octadecanoate;sulfate;hydrate.
What is the SMILES notation for aluminum;octadecanoate;sulfate;hydrate?
The canonical SMILES for aluminum;octadecanoate;sulfate;hydrate is CCCCCCCCCCCCCCCCCC(=O)[O-].O.O=S(=O)([O-])[O-].[Al+3].
What is the InChIKey of aluminum;octadecanoate;sulfate;hydrate?
The InChIKey is LNQIEBFWWNXQFB-UHFFFAOYSA-K. The full InChI is InChI=1S/C18H36O2.Al.H2O4S.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;1-5(2,3)4;/h2-17H2,1H3,(H,19,20);;(H2,1,2,3,4);1H2/q;+3;;/p-3.
What are the key properties of aluminum;octadecanoate;sulfate;hydrate?
aluminum;octadecanoate;sulfate;hydrate has a molecular weight of 424.54 g/mol, XLogP of 2.45, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;octadecanoate;sulfate;hydrate is sourced from PubChem (CID 175403950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).