74974-61-1 Purity
99%
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Specification
The molecular formula is C16H27AlO7.
It was created on 2016-04-07 and modified on 2023-12-30.
The IUPAC Name is ethyl (Z)-3-[butan-2-yloxy-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]oxyalumanyl]oxybut-2-enoate.
The InChI is InChI=1S/2C6H10O3.C4H9O.Al/c2*1-3-9-6(8)4-5(2)7;1-3-4(2)5;/h2*4,7H,3H2,1-2H3;4H,3H2,1-2H3;/q;;-1;+3/p-2/b2*5-4-;;
The Canonical SMILES is CCC(C)O[Al](OC(=CC(=O)OCC)C)OC(=CC(=O)OCC)C.
The molecular weight is 358.36 g/mol.
It has 0 hydrogen bond donor counts.
The topological polar surface area is 80.3 Å2.
It has 13 rotatable bond counts.
Yes, the compound is canonicalized.