bis(2-methylhexyl)alumanylium;butan-1-olate

C18H39AlO — CID 19766069

IUPACbis(2-methylhexyl)alumanylium;butan-1-olate
SMILESCCCCC(C)C[Al+]CC(C)CCCC.CCCC[O-]
InChIInChI=1S/2C7H15.C4H9O.Al/c2*1-4-5-6-7(2)3;1-2-3-4-5;/h2*7H,2,4-6H2,1,3H3;2-4H2,1H3;/q;;-1;+1
InChIKeyMILZTVFUJKSQRB-UHFFFAOYSA-N
MW298.49 g/mol
LogP5.33
Rot. Bonds12

About bis(2-methylhexyl)alumanylium;butan-1-olate

bis(2-methylhexyl)alumanylium;butan-1-olate (PubChem CID 19766069) has the molecular formula C18H39AlO and a molecular weight of 298.49 g/mol. Its IUPAC name is bis(2-methylhexyl)alumanylium;butan-1-olate.

Molecular Properties

Compound Namebis(2-methylhexyl)alumanylium;butan-1-olate
PubChem CID19766069
Molecular FormulaC18H39AlO
Molecular Weight298.49 g/mol
Exact Mass298.28
IUPAC Namebis(2-methylhexyl)alumanylium;butan-1-olate
SMILESCCCCC(C)C[Al+]CC(C)CCCC.CCCC[O-]
InChIInChI=1S/2C7H15.C4H9O.Al/c2*1-4-5-6-7(2)3;1-2-3-4-5;/h2*7H,2,4-6H2,1,3H3;2-4H2,1H3;/q;;-1;+1
InChIKeyMILZTVFUJKSQRB-UHFFFAOYSA-N
XLogP5.33
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.49
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylhexyl)alumanylium;butan-1-olate?
The IUPAC name of bis(2-methylhexyl)alumanylium;butan-1-olate (CID 19766069) is bis(2-methylhexyl)alumanylium;butan-1-olate.
What is the SMILES notation for bis(2-methylhexyl)alumanylium;butan-1-olate?
The canonical SMILES for bis(2-methylhexyl)alumanylium;butan-1-olate is CCCCC(C)C[Al+]CC(C)CCCC.CCCC[O-].
What is the InChIKey of bis(2-methylhexyl)alumanylium;butan-1-olate?
The InChIKey is MILZTVFUJKSQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H15.C4H9O.Al/c2*1-4-5-6-7(2)3;1-2-3-4-5;/h2*7H,2,4-6H2,1,3H3;2-4H2,1H3;/q;;-1;+1.
What are the key properties of bis(2-methylhexyl)alumanylium;butan-1-olate?
bis(2-methylhexyl)alumanylium;butan-1-olate has a molecular weight of 298.49 g/mol, XLogP of 5.33, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylhexyl)alumanylium;butan-1-olate is sourced from PubChem (CID 19766069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).