aluminum tris(2-acetylhexadecanoate)

C54H99AlO9 — CID 22342207

IUPACaluminum tris(2-acetylhexadecanoate)
SMILESCCCCCCCCCCCCCCC(C(C)=O)C(=O)[O-].CCCCCCCCCCCCCCC(C(C)=O)C(=O)[O-].CCCCCCCCCCCCCCC(C(C)=O)C(=O)[O-].[Al+3]
InChIInChI=1S/3C18H34O3.Al/c3*1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(16(2)19)18(20)21;/h3*17H,3-15H2,1-2H3,(H,20,21);/q;;;+3/p-3
InChIKeyGCGCHCIPSPHQBC-UHFFFAOYSA-K
MW919.36 g/mol
LogP11.72
Rot. Bonds45

About aluminum tris(2-acetylhexadecanoate)

aluminum tris(2-acetylhexadecanoate) (PubChem CID 22342207) has the molecular formula C54H99AlO9 and a molecular weight of 919.36 g/mol. Its IUPAC name is aluminum tris(2-acetylhexadecanoate).

Molecular Properties

Compound Namealuminum tris(2-acetylhexadecanoate)
PubChem CID22342207
Molecular FormulaC54H99AlO9
Molecular Weight919.36 g/mol
Exact Mass918.71
IUPAC Namealuminum tris(2-acetylhexadecanoate)
SMILESCCCCCCCCCCCCCCC(C(C)=O)C(=O)[O-].CCCCCCCCCCCCCCC(C(C)=O)C(=O)[O-].CCCCCCCCCCCCCCC(C(C)=O)C(=O)[O-].[Al+3]
InChIInChI=1S/3C18H34O3.Al/c3*1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(16(2)19)18(20)21;/h3*17H,3-15H2,1-2H3,(H,20,21);/q;;;+3/p-3
InChIKeyGCGCHCIPSPHQBC-UHFFFAOYSA-K
XLogP11.72
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds45
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.36
LogP ≤ 511.72
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(2-acetyltetradecanoate)
CID 22342279
disodium;2-undecylpropanedioate
CID 139411931
dilithium;2-decylpropanedioate
CID 139411609
disilver;2-nonylpropanedioate
CID 22008246
diazanium;2-hexadecylpropanedioate
CID 156776490
lithium;potassium;2-decylpropanedioate
CID 139411999
potassium;sodium;2-octylpropanedioate
CID 139411906
lithium;potassium;2-octylpropanedioate
CID 139411809
dilithium;2-pentylpropanedioate
CID 139411543
iron(3+);tris(3-pentylpentane-2,4-dione)
CID 159636722
2-acetyloctanethioic S-acid
CID 141253674
2-hexyl-3-methylidenebutanedioate
CID 23311559

Frequently Asked Questions

What is the IUPAC name of aluminum tris(2-acetylhexadecanoate)?
The IUPAC name of aluminum tris(2-acetylhexadecanoate) (CID 22342207) is aluminum tris(2-acetylhexadecanoate).
What is the SMILES notation for aluminum tris(2-acetylhexadecanoate)?
The canonical SMILES for aluminum tris(2-acetylhexadecanoate) is CCCCCCCCCCCCCCC(C(C)=O)C(=O)[O-].CCCCCCCCCCCCCCC(C(C)=O)C(=O)[O-].CCCCCCCCCCCCCCC(C(C)=O)C(=O)[O-].[Al+3].
What is the InChIKey of aluminum tris(2-acetylhexadecanoate)?
The InChIKey is GCGCHCIPSPHQBC-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H34O3.Al/c3*1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(16(2)19)18(20)21;/h3*17H,3-15H2,1-2H3,(H,20,21);/q;;;+3/p-3.
What are the key properties of aluminum tris(2-acetylhexadecanoate)?
aluminum tris(2-acetylhexadecanoate) has a molecular weight of 919.36 g/mol, XLogP of 11.72, 45 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(2-acetylhexadecanoate) is sourced from PubChem (CID 22342207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).