aluminum;propan-2-olate;dibenzoate

C17H17AlO5 — CID 22607062

IUPACaluminum;propan-2-olate;dibenzoate
SMILESCC(C)[O-].O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Al+3]
InChIInChI=1S/2C7H6O2.C3H7O.Al/c2*8-7(9)6-4-2-1-3-5-6;1-3(2)4;/h2*1-5H,(H,8,9);3H,1-2H3;/q;;-1;+3/p-2
InChIKeyTZPOMCMYQHNEJQ-UHFFFAOYSA-L
MW328.30 g/mol
LogP-0.53
Rot. Bonds2

About aluminum;propan-2-olate;dibenzoate

aluminum;propan-2-olate;dibenzoate (PubChem CID 22607062) has the molecular formula C17H17AlO5 and a molecular weight of 328.30 g/mol. Its IUPAC name is aluminum;propan-2-olate;dibenzoate.

Molecular Properties

Compound Namealuminum;propan-2-olate;dibenzoate
PubChem CID22607062
Molecular FormulaC17H17AlO5
Molecular Weight328.30 g/mol
Exact Mass328.09
IUPAC Namealuminum;propan-2-olate;dibenzoate
SMILESCC(C)[O-].O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Al+3]
InChIInChI=1S/2C7H6O2.C3H7O.Al/c2*8-7(9)6-4-2-1-3-5-6;1-3(2)4;/h2*1-5H,(H,8,9);3H,1-2H3;/q;;-1;+3/p-2
InChIKeyTZPOMCMYQHNEJQ-UHFFFAOYSA-L
XLogP-0.53
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of aluminum;propan-2-olate;dibenzoate?
The IUPAC name of aluminum;propan-2-olate;dibenzoate (CID 22607062) is aluminum;propan-2-olate;dibenzoate.
What is the SMILES notation for aluminum;propan-2-olate;dibenzoate?
The canonical SMILES for aluminum;propan-2-olate;dibenzoate is CC(C)[O-].O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Al+3].
What is the InChIKey of aluminum;propan-2-olate;dibenzoate?
The InChIKey is TZPOMCMYQHNEJQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H6O2.C3H7O.Al/c2*8-7(9)6-4-2-1-3-5-6;1-3(2)4;/h2*1-5H,(H,8,9);3H,1-2H3;/q;;-1;+3/p-2.
What are the key properties of aluminum;propan-2-olate;dibenzoate?
aluminum;propan-2-olate;dibenzoate has a molecular weight of 328.30 g/mol, XLogP of -0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;propan-2-olate;dibenzoate is sourced from PubChem (CID 22607062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).