(2,6-ditert-butyl-4-methylphenoxy)-(2-methylpropyl)alumanylium

C19H32AlO+ — CID 22988538

IUPAC(2,6-ditert-butyl-4-methylphenoxy)-(2-methylpropyl)alumanylium
SMILESCc1cc(C(C)(C)C)c(O[Al+]CC(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C15H24O.C4H9.Al/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;1-4(2)3;/h8-9,16H,1-7H3;4H,1H2,2-3H3;/q;;+2/p-1
InChIKeyOCSLPWDJEGQRNT-UHFFFAOYSA-M
MW303.45 g/mol
LogP5.66
Rot. Bonds4

About (2,6-ditert-butyl-4-methylphenoxy)-(2-methylpropyl)alumanylium

(2,6-ditert-butyl-4-methylphenoxy)-(2-methylpropyl)alumanylium (PubChem CID 22988538) has the molecular formula C19H32AlO+ and a molecular weight of 303.45 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylphenoxy)-(2-methylpropyl)alumanylium.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylphenoxy)-(2-methylpropyl)alumanylium
PubChem CID22988538
Molecular FormulaC19H32AlO+
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name(2,6-ditert-butyl-4-methylphenoxy)-(2-methylpropyl)alumanylium
SMILESCc1cc(C(C)(C)C)c(O[Al+]CC(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C15H24O.C4H9.Al/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;1-4(2)3;/h8-9,16H,1-7H3;4H,1H2,2-3H3;/q;;+2/p-1
InChIKeyOCSLPWDJEGQRNT-UHFFFAOYSA-M
XLogP5.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.45
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylphenoxy)-(2-methylpropyl)alumanylium?
The IUPAC name of (2,6-ditert-butyl-4-methylphenoxy)-(2-methylpropyl)alumanylium (CID 22988538) is (2,6-ditert-butyl-4-methylphenoxy)-(2-methylpropyl)alumanylium.
What is the SMILES notation for (2,6-ditert-butyl-4-methylphenoxy)-(2-methylpropyl)alumanylium?
The canonical SMILES for (2,6-ditert-butyl-4-methylphenoxy)-(2-methylpropyl)alumanylium is Cc1cc(C(C)(C)C)c(O[Al+]CC(C)C)c(C(C)(C)C)c1.
What is the InChIKey of (2,6-ditert-butyl-4-methylphenoxy)-(2-methylpropyl)alumanylium?
The InChIKey is OCSLPWDJEGQRNT-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H24O.C4H9.Al/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;1-4(2)3;/h8-9,16H,1-7H3;4H,1H2,2-3H3;/q;;+2/p-1.
What are the key properties of (2,6-ditert-butyl-4-methylphenoxy)-(2-methylpropyl)alumanylium?
(2,6-ditert-butyl-4-methylphenoxy)-(2-methylpropyl)alumanylium has a molecular weight of 303.45 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methylphenoxy)-(2-methylpropyl)alumanylium is sourced from PubChem (CID 22988538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).