bis(4-methylpentyl)alumanylium;propan-1-olate

C15H33AlO — CID 19766074

IUPACbis(4-methylpentyl)alumanylium;propan-1-olate
SMILESCC(C)CCC[Al+]CCCC(C)C.CCC[O-]
InChIInChI=1S/2C6H13.C3H7O.Al/c2*1-4-5-6(2)3;1-2-3-4;/h2*6H,1,4-5H2,2-3H3;2-3H2,1H3;/q;;-1;+1
InChIKeyDDZCKRKHYLQIKE-UHFFFAOYSA-N
MW256.41 g/mol
LogP4.16
Rot. Bonds9

About bis(4-methylpentyl)alumanylium;propan-1-olate

bis(4-methylpentyl)alumanylium;propan-1-olate (PubChem CID 19766074) has the molecular formula C15H33AlO and a molecular weight of 256.41 g/mol. Its IUPAC name is bis(4-methylpentyl)alumanylium;propan-1-olate.

Molecular Properties

Compound Namebis(4-methylpentyl)alumanylium;propan-1-olate
PubChem CID19766074
Molecular FormulaC15H33AlO
Molecular Weight256.41 g/mol
Exact Mass256.23
IUPAC Namebis(4-methylpentyl)alumanylium;propan-1-olate
SMILESCC(C)CCC[Al+]CCCC(C)C.CCC[O-]
InChIInChI=1S/2C6H13.C3H7O.Al/c2*1-4-5-6(2)3;1-2-3-4;/h2*6H,1,4-5H2,2-3H3;2-3H2,1H3;/q;;-1;+1
InChIKeyDDZCKRKHYLQIKE-UHFFFAOYSA-N
XLogP4.16
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-methylpentyl)alumanylium;propan-1-olate?
The IUPAC name of bis(4-methylpentyl)alumanylium;propan-1-olate (CID 19766074) is bis(4-methylpentyl)alumanylium;propan-1-olate.
What is the SMILES notation for bis(4-methylpentyl)alumanylium;propan-1-olate?
The canonical SMILES for bis(4-methylpentyl)alumanylium;propan-1-olate is CC(C)CCC[Al+]CCCC(C)C.CCC[O-].
What is the InChIKey of bis(4-methylpentyl)alumanylium;propan-1-olate?
The InChIKey is DDZCKRKHYLQIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H13.C3H7O.Al/c2*1-4-5-6(2)3;1-2-3-4;/h2*6H,1,4-5H2,2-3H3;2-3H2,1H3;/q;;-1;+1.
What are the key properties of bis(4-methylpentyl)alumanylium;propan-1-olate?
bis(4-methylpentyl)alumanylium;propan-1-olate has a molecular weight of 256.41 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylpentyl)alumanylium;propan-1-olate is sourced from PubChem (CID 19766074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).