1-butyl-4-cyclohexyl-cyclohexane; 5-cyano-2-pentyl-1,3-dioxane-5-carboxylic acid

Systemtic Name: 1-butyl-4-cyclohexyl-cyclohexane; 5-cyano-2-pentyl-1,3-dioxane-5-carboxylic acid Openeye Name: 1-butyl-4-cyclohexyl-cyclohexane; 5-cyano-2-pentyl-1,3-dioxane-5-carboxylic acid CAS Name: 1-butyl-4-cyclohexylcyclohexane; 5-cyano-2-pentyl-1,3-dioxane-5-carboxylic acid IUPAC Name: 1-butyl-4-cyclohexylcyclohexane; 5-cyano-2-pentyl-1,3-dioxane-5-carboxylic acid Traditional Name: 2-amyl-5-cyano-1,3-dioxane-5-carboxylic acid; 1-butyl-4-cyclohexyl-cyclohexane Formula: C27H47NO4 MolecularWeight: 449.66638

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1OCC(CO1)(C#N)C(=O)O.CCCCC1CCC(CC1)C2CCCCC2

Isomeric SMILES

CCCCCC1OCC(CO1)(C#N)C(=O)O.CCCCC1CCC(CC1)C2CCCCC2

InChI

InChI=1S/C16H30.C11H17NO4/c1-2-3-7-14-10-12-16(13-11-14)15-8-5-4-6-9-15;1-2-3-4-5-9-15-7-11(6-12,8-16-9)10(13)14/h14-16H,2-13H2,1H3;9H,2-5,7-8H2,1H3,(H,13,14)