(9-undecyl(C\{60}-I\{h})[5,6]fulleren-1-yl) dodecanoate

Systemtic Name: (9-undecyl(C\{60}-I\{h})[5,6]fulleren-1-yl) dodecanoate Openeye Name: (2-undecyl[60]fulleren-1-yl) dodecanoate CAS Name: dodecanoic acid (9-undecyl-1-(C\{60}-I\{h})[5,6]fullerenyl) ester IUPAC Name: (9-undecyl(C\{60}-I\{h})[5,6]fulleren-1-yl) dodecanoate Traditional Name: lauric acid (2-undecylbuckminsterfulleren-1-yl) ester Formula: C83H46O2 MolecularWeight: 1075.25214

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC(=O)OC12C3=C4C5=C6C7=C8C9=C%10C%11=C%12C%13=C9C9=C8C8=C%14C%15=C%16C%17=C%18C%19=C%20C%21=C%22C%23=C%24C%25=C(C5=C7C%10=C%25C%11=C%23C%21=C%12C%19=C%13C%17=C9%15)C5=C%24C7=C(C1=C54)C1=C4C2(C(=C%14C3=C68)C%16=C4C%18=C%20C1=C%227)CCCCCCCCCCC

Isomeric SMILES

CCCCCCCCCCCC(=O)OC12C3=C4C5=C6C7=C8C9=C%10C%11=C%12C%13=C9C9=C8C8=C%14C%15=C%16C%17=C%18C%19=C%20C%21=C%22C%23=C%24C%25=C(C5=C7C%10=C%25C%11=C%23C%21=C%12C%19=C%13C%17=C9%15)C5=C%24C7=C(C1=C54)C1=C4C2(C(=C%14C3=C68)C%16=C4C%18=C%20C1=C%227)CCCCCCCCCCC

InChI

InChI=1S/C83H46O2/c1-3-5-7-9-11-13-15-17-19-21-23(84)85-83-80-74-68-58-46-38-30-26-24-25-28-32(30)40(46)50-44-36(28)37-29(25)33-31-27(24)35-34(26)42-48(38)56-62-52(42)53-43(35)49-39(31)47-41(33)51-45(37)55-54(44)66(60(50)68)76(80)77-67(55)61(51)69-59(47)65-57(49)63(53)71-70(62)78(72(74)64(56)58)82(83,79(71)73(65)75(69)81(77)83)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3