butane-1,4-diol; dimethyl benzene-1,4-dicarboxylate; (9Z,12Z)-octadeca-9,12-dienoic acid

Systemtic Name: butane-1,4-diol; dimethyl benzene-1,4-dicarboxylate; (9Z,12Z)-octadeca-9,12-dienoic acid Openeye Name: butane-1,4-diol; dimethyl benzene-1,4-dicarboxylate; (9Z,12Z)-octadeca-9,12-dienoic acid CAS Name: benzene-1,4-dicarboxylic acid dimethyl ester; butane-1,4-diol; (9Z,12Z)-octadeca-9,12-dienoic acid IUPAC Name: butane-1,4-diol; dimethyl benzene-1,4-dicarboxylate; (9Z,12Z)-octadeca-9,12-dienoic acid Traditional Name: benzene-1,4-dicarboxylic acid dimethyl ester; butane-1,4-diol; (9Z,12Z)-octadeca-9,12-dienoic acid Formula: C50H84O10 MolecularWeight: 845.19596

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCC=CCC=CCCCCCCCC(=O)O.CCCCCC=CCC=CCCCCCCCC(=O)O.COC(=O)C1=CC=C(C=C1)C(=O)OC.C(CCO)CO

Isomeric SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.COC(=O)C1=CC=C(C=C1)C(=O)OC.C(CO)CCO

InChI

InChI=1S/2C18H32O2.C10H10O4.C4H10O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-13-9(11)7-3-5-8(6-4-7)10(12)14-2;5-3-1-2-4-6/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);3-6H,1-2H3;5-6H,1-4H2/b2*7-6-,10-9-;;