aluminum;3-oxodocosanoate;bis(propan-2-olate)

C28H55AlO5 — CID 175492518

IUPACaluminum;3-oxodocosanoate;bis(propan-2-olate)
SMILESCC(C)[O-].CC(C)[O-].CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)[O-].[Al+3]
InChIInChI=1S/C22H42O3.2C3H7O.Al/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20-22(24)25;2*1-3(2)4;/h2-20H2,1H3,(H,24,25);2*3H,1-2H3;/q;2*-1;+3/p-1
InChIKeyLAEDSOSBUOPRPM-UHFFFAOYSA-M
MW498.73 g/mol
LogP4.87
Rot. Bonds20

About aluminum;3-oxodocosanoate;bis(propan-2-olate)

aluminum;3-oxodocosanoate;bis(propan-2-olate) (PubChem CID 175492518) has the molecular formula C28H55AlO5 and a molecular weight of 498.73 g/mol. Its IUPAC name is aluminum;3-oxodocosanoate;bis(propan-2-olate).

Molecular Properties

Compound Namealuminum;3-oxodocosanoate;bis(propan-2-olate)
PubChem CID175492518
Molecular FormulaC28H55AlO5
Molecular Weight498.73 g/mol
Exact Mass498.39
IUPAC Namealuminum;3-oxodocosanoate;bis(propan-2-olate)
SMILESCC(C)[O-].CC(C)[O-].CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)[O-].[Al+3]
InChIInChI=1S/C22H42O3.2C3H7O.Al/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20-22(24)25;2*1-3(2)4;/h2-20H2,1H3,(H,24,25);2*3H,1-2H3;/q;2*-1;+3/p-1
InChIKeyLAEDSOSBUOPRPM-UHFFFAOYSA-M
XLogP4.87
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.73
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-oxohexadecanoate)
CID 157124635
aluminum tris(3-oxotridecanoate)
CID 23498356
3-oxotriacontanoate
CID 171037411
sodium 3-oxooctadecanoate
CID 155047798
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
3-oxohexanoate;tris(propan-2-olate);zirconium(4+)
CID 159896496
aluminum;7,7-dimethyloctanoate;3-oxohexanoate;propan-2-olate
CID 138397376
heptacosane-10,12-dione
CID 14235516
aluminum tris(dodecanoate)
CID 18764696
aluminum octanoate
CID 23176142

Frequently Asked Questions

What is the IUPAC name of aluminum;3-oxodocosanoate;bis(propan-2-olate)?
The IUPAC name of aluminum;3-oxodocosanoate;bis(propan-2-olate) (CID 175492518) is aluminum;3-oxodocosanoate;bis(propan-2-olate).
What is the SMILES notation for aluminum;3-oxodocosanoate;bis(propan-2-olate)?
The canonical SMILES for aluminum;3-oxodocosanoate;bis(propan-2-olate) is CC(C)[O-].CC(C)[O-].CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)[O-].[Al+3].
What is the InChIKey of aluminum;3-oxodocosanoate;bis(propan-2-olate)?
The InChIKey is LAEDSOSBUOPRPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H42O3.2C3H7O.Al/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20-22(24)25;2*1-3(2)4;/h2-20H2,1H3,(H,24,25);2*3H,1-2H3;/q;2*-1;+3/p-1.
What are the key properties of aluminum;3-oxodocosanoate;bis(propan-2-olate)?
aluminum;3-oxodocosanoate;bis(propan-2-olate) has a molecular weight of 498.73 g/mol, XLogP of 4.87, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;3-oxodocosanoate;bis(propan-2-olate) is sourced from PubChem (CID 175492518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).