2-methylheptane; (E)-octadec-9-enoic acid

Systemtic Name: 2-methylheptane; (E)-octadec-9-enoic acid Openeye Name: 2-methylheptane; (E)-octadec-9-enoic acid CAS Name: 2-methylheptane; (E)-9-octadecenoic acid IUPAC Name: 2-methylheptane; (E)-octadec-9-enoic acid Traditional Name: elaidic acid; 2-methylheptane Formula: C62H120O6 MolecularWeight: 961.6126

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCC(C)C

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)O.CCCCCCCC/C=C/CCCCCCCC(=O)O.CCCCCCCC/C=C/CCCCCCCC(=O)O.CCCCCC(C)C

InChI

InChI=1S/3C18H34O2.C8H18/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-5-6-7-8(2)3/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);8H,4-7H2,1-3H3/b3*10-9+;