2,3-bis[[(E)-12-oxidanyloctadec-9-enoyl]oxy]propyl (E)-12-oxidanyloctadec-9-enoate; 1,3-diisocyanato-2-methyl-benzene

Systemtic Name: 2,3-bis[[(E)-12-oxidanyloctadec-9-enoyl]oxy]propyl (E)-12-oxidanyloctadec-9-enoate; 1,3-diisocyanato-2-methyl-benzene Openeye Name: 2,3-bis[[(E)-12-hydroxyoctadec-9-enoyl]oxy]propyl (E)-12-hydroxyoctadec-9-enoate; 1,3-diisocyanato-2-methyl-benzene CAS Name: 1,3-diisocyanato-2-methylbenzene; (E)-12-hydroxy-9-octadecenoic acid 2,3-bis[(E)-12-hydroxy-1-oxooctadec-9-enoxy]propyl ester IUPAC Name: 2,3-bis[[(E)-12-hydroxyoctadec-9-enoyl]oxy]propyl (E)-12-hydroxyoctadec-9-enoate; 1,3-diisocyanato-2-methylbenzene Traditional Name: 1,3-diisocyanato-2-methyl-benzene; (E)-12-hydroxyoctadec-9-enoic acid 2,3-bis[[(E)-12-hydroxyoctadec-9-enoyl]oxy]propyl ester Formula: C66H110N2O11 MolecularWeight: 1107.5864

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC(CCCCCC)O)OC(=O)CCCCCCCC=CCC(CCCCCC)O)O.CC1=C(C=CC=C1N=C=O)N=C=O

Isomeric SMILES

CCCCCCC(O)C/C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/CC(O)CCCCCC)COC(=O)CCCCCCC/C=C/CC(O)CCCCCC.CC1=C(C=CC=C1N=C=O)N=C=O

InChI

InChI=1S/C57H104O9.C9H6N2O2/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2;1-7-8(10-5-12)3-2-4-9(7)11-6-13/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3;2-4H,1H3/b34-25+,35-26+,36-27+;