CAS
96910-73-5 Purity
96%
96910-73-5 Purity
96%
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Specification
The molecular formula is C9H13NO2.
The molecular weight is 167.20 g/mol.
The IUPAC name is methyl (E)-2-cyano-5-methylhex-2-enoate.
The InChI is InChI=1S/C9H13NO2/c1-7(2)4-5-8(6-10)9(11)12-3/h5,7H,4H2,1-3H3/b8-5+.
The InChIKey is XQKFLKVOVNWEMQ-VMPITWQZSA-N.
The Canonical SMILES is CC(C)CC=C(C#N)C(=O)OC.
There are 0 hydrogen bond donor counts.
The topological polar surface area is 50.1 Ų.
There is 1 defined bond stereocenter count.
Yes, it is considered canonicalized.