dioctyl(phenoxy)alumane

C22H39AlO — CID 86089915

IUPACdioctyl(phenoxy)alumane
SMILESCCCCCCCC[Al](CCCCCCCC)Oc1ccccc1
InChIInChI=1S/2C8H17.C6H6O.Al/c2*1-3-5-7-8-6-4-2;7-6-4-2-1-3-5-6;/h2*1,3-8H2,2H3;1-5,7H;/q;;;+1/p-1
InChIKeyXYVXQPAKHONGCE-UHFFFAOYSA-M
MW346.53 g/mol
LogP7.78
Rot. Bonds16

About dioctyl(phenoxy)alumane

dioctyl(phenoxy)alumane (PubChem CID 86089915) has the molecular formula C22H39AlO and a molecular weight of 346.53 g/mol. Its IUPAC name is dioctyl(phenoxy)alumane.

Molecular Properties

Compound Namedioctyl(phenoxy)alumane
PubChem CID86089915
Molecular FormulaC22H39AlO
Molecular Weight346.53 g/mol
Exact Mass346.28
IUPAC Namedioctyl(phenoxy)alumane
SMILESCCCCCCCC[Al](CCCCCCCC)Oc1ccccc1
InChIInChI=1S/2C8H17.C6H6O.Al/c2*1-3-5-7-8-6-4-2;7-6-4-2-1-3-5-6;/h2*1,3-8H2,2H3;1-5,7H;/q;;;+1/p-1
InChIKeyXYVXQPAKHONGCE-UHFFFAOYSA-M
XLogP7.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.53
LogP ≤ 57.78
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 dioctyl(phenoxy)alumane?
The IUPAC name of dioctyl(phenoxy)alumane (CID 86089915) is dioctyl(phenoxy)alumane.
What is the SMILES notation for dioctyl(phenoxy)alumane?
The canonical SMILES for dioctyl(phenoxy)alumane is CCCCCCCC[Al](CCCCCCCC)Oc1ccccc1.
What is the InChIKey of dioctyl(phenoxy)alumane?
The InChIKey is XYVXQPAKHONGCE-UHFFFAOYSA-M. The full InChI is InChI=1S/2C8H17.C6H6O.Al/c2*1-3-5-7-8-6-4-2;7-6-4-2-1-3-5-6;/h2*1,3-8H2,2H3;1-5,7H;/q;;;+1/p-1.
What are the key properties of dioctyl(phenoxy)alumane?
dioctyl(phenoxy)alumane has a molecular weight of 346.53 g/mol, XLogP of 7.78, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl(phenoxy)alumane is sourced from PubChem (CID 86089915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).