3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione; 2-[(E)-dodec-1-enyl]butanedioic acid

Systemtic Name: 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione; 2-[(E)-dodec-1-enyl]butanedioic acid Openeye Name: 3a,4,5,7a-tetrahydroisobenzofuran-1,3-dione; 2-[(E)-dodec-1-enyl]butanedioic acid CAS Name: 3a,4,5,7a-tetrahydroisobenzofuran-1,3-dione; 2-[(E)-dodec-1-enyl]butanedioic acid IUPAC Name: 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione; 2-[(E)-dodec-1-enyl]butanedioic acid Traditional Name: 3a,4,5,7a-tetrahydroisobenzofuran-1,3-quinone; 2-[(E)-dodec-1-enyl]succinic acid Formula: C24H36O7 MolecularWeight: 436.53844

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCC=CC(CC(=O)O)C(=O)O.C1CC2C(C=C1)C(=O)OC2=O

Isomeric SMILES

CCCCCCCCCC/C=C/C(CC(=O)O)C(=O)O.C1CC2C(C=C1)C(=O)OC2=O

InChI

InChI=1S/C16H28O4.C8H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18;9-7-5-3-1-2-4-6(5)8(10)11-7/h11-12,14H,2-10,13H2,1H3,(H,17,18)(H,19,20);1,3,5-6H,2,4H2/b12-11+;