2-ethylhexoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate)

C20H35AlO7 — CID 87420793

IUPAC2-ethylhexoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate)
SMILESCCC(C(C)=O)C(=O)[O-].CCC(C(C)=O)C(=O)[O-].CCCCC(CC)CO[Al+2]
InChIInChI=1S/C8H17O.2C6H10O3.Al/c1-3-5-6-8(4-2)7-9;2*1-3-5(4(2)7)6(8)9;/h8H,3-7H2,1-2H3;2*5H,3H2,1-2H3,(H,8,9);/q-1;;;+3/p-2
InChIKeyJBQNOKMGDSRZIJ-UHFFFAOYSA-L
MW414.48 g/mol
LogP1.01
Rot. Bonds12

About 2-ethylhexoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate)

2-ethylhexoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate) (PubChem CID 87420793) has the molecular formula C20H35AlO7 and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-ethylhexoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate).

Molecular Properties

Compound Name2-ethylhexoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate)
PubChem CID87420793
Molecular FormulaC20H35AlO7
Molecular Weight414.48 g/mol
Exact Mass414.22
IUPAC Name2-ethylhexoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate)
SMILESCCC(C(C)=O)C(=O)[O-].CCC(C(C)=O)C(=O)[O-].CCCCC(CC)CO[Al+2]
InChIInChI=1S/C8H17O.2C6H10O3.Al/c1-3-5-6-8(4-2)7-9;2*1-3-5(4(2)7)6(8)9;/h8H,3-7H2,1-2H3;2*5H,3H2,1-2H3,(H,8,9);/q-1;;;+3/p-2
InChIKeyJBQNOKMGDSRZIJ-UHFFFAOYSA-L
XLogP1.01
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

butoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate)
CID 87243142
bis(2-ethyl-3-oxobutanoate);platinum(2+)
CID 87075399
bis(butan-1-olate);bis(2-ethyl-3-oxobutanoate);titanium(4+)
CID 18401978
disilver;2-(2-ethylhexoxyimino)propanedioate
CID 118523475
bis(2-ethyl-3-oxobutanoate);propane-1,3-diol;titanium(2+)
CID 87088599
acetic acid;2-ethylhexyl acetate
CID 159619780
2-(2-ethylhexoxy)acetic acid
CID 11651287
tris(2-ethyl-3-oxobutanoate);propan-2-ol;zirconium(3+)
CID 172999441
bis(2-ethyl-3-oxobutanoate);bis(propan-2-ol);zirconium(2+)
CID 87072394
aluminum tris(2-acetylhexadecanoate)
CID 22342207
aluminum tris(2-acetyltetradecanoate)
CID 22342279
antimony(3+);tris(2-(2-ethylhexylsulfanyl)-2-hydroxyacetate)
CID 173393888

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate)?
The IUPAC name of 2-ethylhexoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate) (CID 87420793) is 2-ethylhexoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate).
What is the SMILES notation for 2-ethylhexoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate)?
The canonical SMILES for 2-ethylhexoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate) is CCC(C(C)=O)C(=O)[O-].CCC(C(C)=O)C(=O)[O-].CCCCC(CC)CO[Al+2].
What is the InChIKey of 2-ethylhexoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate)?
The InChIKey is JBQNOKMGDSRZIJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H17O.2C6H10O3.Al/c1-3-5-6-8(4-2)7-9;2*1-3-5(4(2)7)6(8)9;/h8H,3-7H2,1-2H3;2*5H,3H2,1-2H3,(H,8,9);/q-1;;;+3/p-2.
What are the key properties of 2-ethylhexoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate)?
2-ethylhexoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate) has a molecular weight of 414.48 g/mol, XLogP of 1.01, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate) is sourced from PubChem (CID 87420793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).