sodium (3S,5R)-3-cyano-5-methyl-octanoate

Systemtic Name: sodium (3S,5R)-3-cyano-5-methyl-octanoate Openeye Name: sodium (3S,5R)-3-cyano-5-methyl-octanoate CAS Name: sodium (3S,5R)-3-cyano-5-methyloctanoate IUPAC Name: sodium (3S,5R)-3-cyano-5-methyloctanoate Traditional Name: sodium (3S,5R)-3-cyano-5-methyl-caprylate Formula: C10H16NNaO2 MolecularWeight: 205.22931

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C)CC(CC(=O)[O-])C#N.[Na+]

Isomeric SMILES

CCC[C@@H](C)C[C@@H](CC(=O)[O-])C#N.[Na+]

InChI

InChI=1S/C10H17NO2.Na/c1-3-4-8(2)5-9(7-11)6-10(12)13;/h8-9H,3-6H2,1-2H3,(H,12,13);/q;+1/p-1/t8-,9+;/m1./s1