aluminum tris(3-oxohexadecanoate)

C48H87AlO9 — CID 157124635

IUPACaluminum tris(3-oxohexadecanoate)
SMILESCCCCCCCCCCCCCC(=O)CC(=O)[O-].CCCCCCCCCCCCCC(=O)CC(=O)[O-].CCCCCCCCCCCCCC(=O)CC(=O)[O-].[Al+3]
InChIInChI=1S/3C16H30O3.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19;/h3*2-14H2,1H3,(H,18,19);/q;;;+3/p-3
InChIKeyAIJFWWZEDGDXRU-UHFFFAOYSA-K
MW835.20 g/mol
LogP9.81
Rot. Bonds42

About aluminum tris(3-oxohexadecanoate)

aluminum tris(3-oxohexadecanoate) (PubChem CID 157124635) has the molecular formula C48H87AlO9 and a molecular weight of 835.20 g/mol. Its IUPAC name is aluminum tris(3-oxohexadecanoate).

Molecular Properties

Compound Namealuminum tris(3-oxohexadecanoate)
PubChem CID157124635
Molecular FormulaC48H87AlO9
Molecular Weight835.20 g/mol
Exact Mass834.62
IUPAC Namealuminum tris(3-oxohexadecanoate)
SMILESCCCCCCCCCCCCCC(=O)CC(=O)[O-].CCCCCCCCCCCCCC(=O)CC(=O)[O-].CCCCCCCCCCCCCC(=O)CC(=O)[O-].[Al+3]
InChIInChI=1S/3C16H30O3.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19;/h3*2-14H2,1H3,(H,18,19);/q;;;+3/p-3
InChIKeyAIJFWWZEDGDXRU-UHFFFAOYSA-K
XLogP9.81
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.20
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

aluminum tris(3-oxotridecanoate)
CID 23498356
3-oxotriacontanoate
CID 171037411
sodium 3-oxooctadecanoate
CID 155047798
aluminum;3-oxodocosanoate;bis(propan-2-olate)
CID 175492518
bis(3-oxodecanoate);propan-1-ol;titanium(2+)
CID 159768713
bis(butan-1-ol);bis(3-oxodecanoate);zirconium(2+)
CID 159699942
bis(3-oxooctanoate);propan-1-ol;zirconium(2+)
CID 158072367
heptacosane-10,12-dione
CID 14235516
aluminum tris(dodecanoate)
CID 18764696
aluminum octanoate
CID 23176142
aluminum;hexanoate;bis(hexanoic acid);bis(3-oxohexanoate)
CID 175825435
bis(3-oxoheptanoate);bis(propan-1-ol);titanium(2+)
CID 90449148

Frequently Asked Questions

What is the IUPAC name of aluminum tris(3-oxohexadecanoate)?
The IUPAC name of aluminum tris(3-oxohexadecanoate) (CID 157124635) is aluminum tris(3-oxohexadecanoate).
What is the SMILES notation for aluminum tris(3-oxohexadecanoate)?
The canonical SMILES for aluminum tris(3-oxohexadecanoate) is CCCCCCCCCCCCCC(=O)CC(=O)[O-].CCCCCCCCCCCCCC(=O)CC(=O)[O-].CCCCCCCCCCCCCC(=O)CC(=O)[O-].[Al+3].
What is the InChIKey of aluminum tris(3-oxohexadecanoate)?
The InChIKey is AIJFWWZEDGDXRU-UHFFFAOYSA-K. The full InChI is InChI=1S/3C16H30O3.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19;/h3*2-14H2,1H3,(H,18,19);/q;;;+3/p-3.
What are the key properties of aluminum tris(3-oxohexadecanoate)?
aluminum tris(3-oxohexadecanoate) has a molecular weight of 835.20 g/mol, XLogP of 9.81, 42 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(3-oxohexadecanoate) is sourced from PubChem (CID 157124635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).