bis(butan-1-olate);butan-2-yloxyaluminum(2+)

C12H27AlO3 — CID 19596847

IUPACbis(butan-1-olate);butan-2-yloxyaluminum(2+)
SMILESCCC(C)O[Al+2].CCCC[O-].CCCC[O-]
InChIInChI=1S/3C4H9O.Al/c1-3-4(2)5;2*1-2-3-4-5;/h4H,3H2,1-2H3;2*2-4H2,1H3;/q3*-1;+3
InChIKeyGNHYAFBXVCPNGX-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.18
Rot. Bonds6

About bis(butan-1-olate);butan-2-yloxyaluminum(2+)

bis(butan-1-olate);butan-2-yloxyaluminum(2+) (PubChem CID 19596847) has the molecular formula C12H27AlO3 and a molecular weight of 246.33 g/mol. Its IUPAC name is bis(butan-1-olate);butan-2-yloxyaluminum(2+).

Molecular Properties

Compound Namebis(butan-1-olate);butan-2-yloxyaluminum(2+)
PubChem CID19596847
Molecular FormulaC12H27AlO3
Molecular Weight246.33 g/mol
Exact Mass246.18
IUPAC Namebis(butan-1-olate);butan-2-yloxyaluminum(2+)
SMILESCCC(C)O[Al+2].CCCC[O-].CCCC[O-]
InChIInChI=1S/3C4H9O.Al/c1-3-4(2)5;2*1-2-3-4-5;/h4H,3H2,1-2H3;2*2-4H2,1H3;/q3*-1;+3
InChIKeyGNHYAFBXVCPNGX-UHFFFAOYSA-N
XLogP1.18
TPSA55.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis(butan-1-olate);butan-2-yloxyaluminum(2+)?
The IUPAC name of bis(butan-1-olate);butan-2-yloxyaluminum(2+) (CID 19596847) is bis(butan-1-olate);butan-2-yloxyaluminum(2+).
What is the SMILES notation for bis(butan-1-olate);butan-2-yloxyaluminum(2+)?
The canonical SMILES for bis(butan-1-olate);butan-2-yloxyaluminum(2+) is CCC(C)O[Al+2].CCCC[O-].CCCC[O-].
What is the InChIKey of bis(butan-1-olate);butan-2-yloxyaluminum(2+)?
The InChIKey is GNHYAFBXVCPNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C4H9O.Al/c1-3-4(2)5;2*1-2-3-4-5;/h4H,3H2,1-2H3;2*2-4H2,1H3;/q3*-1;+3.
What are the key properties of bis(butan-1-olate);butan-2-yloxyaluminum(2+)?
bis(butan-1-olate);butan-2-yloxyaluminum(2+) has a molecular weight of 246.33 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butan-1-olate);butan-2-yloxyaluminum(2+) is sourced from PubChem (CID 19596847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).