(7-heptyl(C\{60}-I\{h})[5,6]fulleren-1-yl) octanoate

Systemtic Name: (7-heptyl(C\{60}-I\{h})[5,6]fulleren-1-yl) octanoate Openeye Name: (4-heptyl[60]fulleren-1-yl) octanoate CAS Name: octanoic acid (7-heptyl-1-(C\{60}-I\{h})[5,6]fullerenyl) ester IUPAC Name: (7-heptyl(C\{60}-I\{h})[5,6]fulleren-1-yl) octanoate Traditional Name: caprylic acid (4-heptylbuckminsterfulleren-1-yl) ester Formula: C75H30O2 MolecularWeight: 963.0395

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(=O)OC12C3=C4C5=C6C7=C8C9=C%10C%11=C%12C%13=C%14C%10=C8C8=C6C6=C%10C8=C%14C8=C%14C%10=C(C1=C64)C1(C%14=C4C(=C%138)C6=C%12C8=C%10C%12=C%13C(=C%118)C9=C8C%13=C9C%11=C%12C%12=C%10C6=C4C4=C%12C(=C%11C3=C9C5=C87)C2=C41)CCCCCCC

Isomeric SMILES

CCCCCCCC(=O)OC12C3=C4C5=C6C7=C8C9=C%10C%11=C%12C%13=C%14C%10=C8C8=C6C6=C%10C8=C%14C8=C%14C%10=C(C1=C64)C1(C%14=C4C(=C%138)C6=C%12C8=C%10C%12=C%13C(=C%118)C9=C8C%13=C9C%11=C%12C%12=C%10C6=C4C4=C%12C(=C%11C3=C9C5=C87)C2=C41)CCCCCCC

InChI

InChI=1S/C75H30O2/c1-3-5-7-9-11-13-15(76)77-75-69-61-52-45-32-25-19-18-20-16-17-21(19)30(32)36-34-23(17)26-22(16)33-35-29(20)31-24(18)27-28(25)39-46-38(27)47-44(31)51-49(35)53-40(33)42-37(26)43-41(34)54(50(36)52)65(69)67-56(43)55(42)66-64(53)68-60(51)57(47)62-59(46)63(58(61)48(39)45)72(75)70(62)74(68,71(66)73(67)75)14-12-10-8-6-4-2/h3-14H2,1-2H3