ethyl 3-methylbutanoate; (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one

Systemtic Name: ethyl 3-methylbutanoate; (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one Openeye Name: ethyl 3-methylbutanoate; (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one CAS Name: 3-methylbutanoic acid ethyl ester; (E)-4-(2,6,6-trimethyl-1-cyclohexenyl)-3-buten-2-one IUPAC Name: ethyl 3-methylbutanoate; (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one Traditional Name: 3-methylbutyric acid ethyl ester; (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one Formula: C20H34O3 MolecularWeight: 322.48216

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC(C)C.CC1=C(C(CCC1)(C)C)C=CC(=O)C

Isomeric SMILES

CCOC(=O)CC(C)C.CC1=C(C(CCC1)(C)C)/C=C/C(=O)C

InChI

InChI=1S/C13H20O.C7H14O2/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14;1-4-9-7(8)5-6(2)3/h7-8H,5-6,9H2,1-4H3;6H,4-5H2,1-3H3/b8-7+;