bis(2-methylpropoxyaluminum(2+));tetrakis(3-oxohexanoate);bis(3-oxopentanoate);bis(3-oxopentanoic acid);propan-2-yloxyaluminum(2+)

C55H91Al3O27 — CID 159901884

IUPACbis(2-methylpropoxyaluminum(2+));tetrakis(3-oxohexanoate);bis(3-oxopentanoate);bis(3-oxopentanoic acid);propan-2-yloxyaluminum(2+)
SMILESCC(C)CO[Al+2].CC(C)CO[Al+2].CC(C)O[Al+2].CCC(=O)CC(=O)O.CCC(=O)CC(=O)O.CCC(=O)CC(=O)[O-].CCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-]
InChIInChI=1S/4C6H10O3.4C5H8O3.2C4H9O.C3H7O.3Al/c4*1-2-3-5(7)4-6(8)9;4*1-2-4(6)3-5(7)8;2*1-4(2)3-5;1-3(2)4;;;/h4*2-4H2,1H3,(H,8,9);4*2-3H2,1H3,(H,7,8);2*4H,3H2,1-2H3;3H,1-2H3;;;/q;;;;;;;;3*-1;3*+3/p-6
InChIKeyNWBJKBGONLLLJN-UHFFFAOYSA-H
MW1265.25 g/mol
LogP-0.95
Rot. Bonds33

About bis(2-methylpropoxyaluminum(2+));tetrakis(3-oxohexanoate);bis(3-oxopentanoate);bis(3-oxopentanoic acid);propan-2-yloxyaluminum(2+)

bis(2-methylpropoxyaluminum(2+));tetrakis(3-oxohexanoate);bis(3-oxopentanoate);bis(3-oxopentanoic acid);propan-2-yloxyaluminum(2+) (PubChem CID 159901884) has the molecular formula C55H91Al3O27 and a molecular weight of 1265.25 g/mol. Its IUPAC name is bis(2-methylpropoxyaluminum(2+));tetrakis(3-oxohexanoate);bis(3-oxopentanoate);bis(3-oxopentanoic acid);propan-2-yloxyaluminum(2+).

Molecular Properties

Compound Namebis(2-methylpropoxyaluminum(2+));tetrakis(3-oxohexanoate);bis(3-oxopentanoate);bis(3-oxopentanoic acid);propan-2-yloxyaluminum(2+)
PubChem CID159901884
Molecular FormulaC55H91Al3O27
Molecular Weight1265.25 g/mol
Exact Mass1264.52
IUPAC Namebis(2-methylpropoxyaluminum(2+));tetrakis(3-oxohexanoate);bis(3-oxopentanoate);bis(3-oxopentanoic acid);propan-2-yloxyaluminum(2+)
SMILESCC(C)CO[Al+2].CC(C)CO[Al+2].CC(C)O[Al+2].CCC(=O)CC(=O)O.CCC(=O)CC(=O)O.CCC(=O)CC(=O)[O-].CCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-]
InChIInChI=1S/4C6H10O3.4C5H8O3.2C4H9O.C3H7O.3Al/c4*1-2-3-5(7)4-6(8)9;4*1-2-4(6)3-5(7)8;2*1-4(2)3-5;1-3(2)4;;;/h4*2-4H2,1H3,(H,8,9);4*2-3H2,1H3,(H,7,8);2*4H,3H2,1-2H3;3H,1-2H3;;;/q;;;;;;;;3*-1;3*+3/p-6
InChIKeyNWBJKBGONLLLJN-UHFFFAOYSA-H
XLogP-0.95
TPSA479.63 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds33
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001265.25
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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Related Compounds

aluminum;tris(3-oxohexanoate);2-propan-2-yloxypropane
CID 175425812
2-methylpropan-1-ol;bis(3-oxohexanoate);titanium(2+)
CID 88509889
bis(2-methylpropan-1-ol);bis(3-oxohexanoate);titanium(2+)
CID 87233903
3-oxohexanoate;tris(propan-2-olate);zirconium(4+)
CID 159896496
tris(3-oxohexanoate);ruthenium(3+)
CID 159943529
bis(3-oxohexanoate);bis(zirconium(4+))
CID 158362077
butoxyaluminum(2+);bis(3-oxohexanoate)
CID 87233921
bis(3-oxohexanoic acid);silane
CID 175228530
bis(3-oxohexanoate);propan-2-yl 3-oxohexaneperoxoate;titanium(2+)
CID 173122638
bis(3-oxohexanoate);bis(propan-1-ol);titanium(2+)
CID 87950261
bis(3-oxohexanoate);bis(propan-1-olate);zirconium(4+)
CID 175760941
2-methylpropyl 3-oxohexanoate
CID 162232006

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropoxyaluminum(2+));tetrakis(3-oxohexanoate);bis(3-oxopentanoate);bis(3-oxopentanoic acid);propan-2-yloxyaluminum(2+)?
The IUPAC name of bis(2-methylpropoxyaluminum(2+));tetrakis(3-oxohexanoate);bis(3-oxopentanoate);bis(3-oxopentanoic acid);propan-2-yloxyaluminum(2+) (CID 159901884) is bis(2-methylpropoxyaluminum(2+));tetrakis(3-oxohexanoate);bis(3-oxopentanoate);bis(3-oxopentanoic acid);propan-2-yloxyaluminum(2+).
What is the SMILES notation for bis(2-methylpropoxyaluminum(2+));tetrakis(3-oxohexanoate);bis(3-oxopentanoate);bis(3-oxopentanoic acid);propan-2-yloxyaluminum(2+)?
The canonical SMILES for bis(2-methylpropoxyaluminum(2+));tetrakis(3-oxohexanoate);bis(3-oxopentanoate);bis(3-oxopentanoic acid);propan-2-yloxyaluminum(2+) is CC(C)CO[Al+2].CC(C)CO[Al+2].CC(C)O[Al+2].CCC(=O)CC(=O)O.CCC(=O)CC(=O)O.CCC(=O)CC(=O)[O-].CCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].
What is the InChIKey of bis(2-methylpropoxyaluminum(2+));tetrakis(3-oxohexanoate);bis(3-oxopentanoate);bis(3-oxopentanoic acid);propan-2-yloxyaluminum(2+)?
The InChIKey is NWBJKBGONLLLJN-UHFFFAOYSA-H. The full InChI is InChI=1S/4C6H10O3.4C5H8O3.2C4H9O.C3H7O.3Al/c4*1-2-3-5(7)4-6(8)9;4*1-2-4(6)3-5(7)8;2*1-4(2)3-5;1-3(2)4;;;/h4*2-4H2,1H3,(H,8,9);4*2-3H2,1H3,(H,7,8);2*4H,3H2,1-2H3;3H,1-2H3;;;/q;;;;;;;;3*-1;3*+3/p-6.
What are the key properties of bis(2-methylpropoxyaluminum(2+));tetrakis(3-oxohexanoate);bis(3-oxopentanoate);bis(3-oxopentanoic acid);propan-2-yloxyaluminum(2+)?
bis(2-methylpropoxyaluminum(2+));tetrakis(3-oxohexanoate);bis(3-oxopentanoate);bis(3-oxopentanoic acid);propan-2-yloxyaluminum(2+) has a molecular weight of 1265.25 g/mol, XLogP of -0.95, 33 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropoxyaluminum(2+));tetrakis(3-oxohexanoate);bis(3-oxopentanoate);bis(3-oxopentanoic acid);propan-2-yloxyaluminum(2+) is sourced from PubChem (CID 159901884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).