butan-2-yloxyaluminum(2+);propanoate

C10H19AlO5 — CID 18539488

IUPACbutan-2-yloxyaluminum(2+);propanoate
SMILESCCC(=O)[O-].CCC(=O)[O-].CCC(C)O[Al+2]
InChIInChI=1S/C4H9O.2C3H6O2.Al/c1-3-4(2)5;2*1-2-3(4)5;/h4H,3H2,1-2H3;2*2H2,1H3,(H,4,5);/q-1;;;+3/p-2
InChIKeyWBXNRGGJHRTFPU-UHFFFAOYSA-L
MW246.24 g/mol
LogP-0.82
Rot. Bonds4

About butan-2-yloxyaluminum(2+);propanoate

butan-2-yloxyaluminum(2+);propanoate (PubChem CID 18539488) has the molecular formula C10H19AlO5 and a molecular weight of 246.24 g/mol. Its IUPAC name is butan-2-yloxyaluminum(2+);propanoate.

Molecular Properties

Compound Namebutan-2-yloxyaluminum(2+);propanoate
PubChem CID18539488
Molecular FormulaC10H19AlO5
Molecular Weight246.24 g/mol
Exact Mass246.10
IUPAC Namebutan-2-yloxyaluminum(2+);propanoate
SMILESCCC(=O)[O-].CCC(=O)[O-].CCC(C)O[Al+2]
InChIInChI=1S/C4H9O.2C3H6O2.Al/c1-3-4(2)5;2*1-2-3(4)5;/h4H,3H2,1-2H3;2*2H2,1H3,(H,4,5);/q-1;;;+3/p-2
InChIKeyWBXNRGGJHRTFPU-UHFFFAOYSA-L
XLogP-0.82
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Tris(propan-2-olate);titanium(4+);acetate
CID 14367596
Di(propan-2-yloxy)alumanyl acetate
CID 16698875
[Acetyloxy(butan-2-yloxy)alumanyl] acetate
CID 16705346
Dipropoxyalumanyl acetate
CID 16707457
Di(butan-2-yloxy)alumanyl acetate
CID 16707458
[Acetyloxy(propan-2-yloxy)alumanyl] acetate
CID 16707460
[Propanoyloxy(propan-2-yloxy)alumanyl] propanoate
CID 16707462
[Butan-2-yloxy(propanoyloxy)alumanyl] propanoate
CID 16707463
Di(propan-2-yloxy)alumanyl butanoate
CID 16713076
[Ethylperoxy(propanoyloxy)alumanyl] propanoate
CID 17997466
Diethoxyalumanyl butanoate
CID 17997490
[Butanoyloxy(propan-2-yloxy)alumanyl] butanoate
CID 17997491

Frequently Asked Questions

What is the IUPAC name of butan-2-yloxyaluminum(2+);propanoate?
The IUPAC name of butan-2-yloxyaluminum(2+);propanoate (CID 18539488) is butan-2-yloxyaluminum(2+);propanoate.
What is the SMILES notation for butan-2-yloxyaluminum(2+);propanoate?
The canonical SMILES for butan-2-yloxyaluminum(2+);propanoate is CCC(=O)[O-].CCC(=O)[O-].CCC(C)O[Al+2].
What is the InChIKey of butan-2-yloxyaluminum(2+);propanoate?
The InChIKey is WBXNRGGJHRTFPU-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H9O.2C3H6O2.Al/c1-3-4(2)5;2*1-2-3(4)5;/h4H,3H2,1-2H3;2*2H2,1H3,(H,4,5);/q-1;;;+3/p-2.
What are the key properties of butan-2-yloxyaluminum(2+);propanoate?
butan-2-yloxyaluminum(2+);propanoate has a molecular weight of 246.24 g/mol, XLogP of -0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxyaluminum(2+);propanoate is sourced from PubChem (CID 18539488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).