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

Systemtic Name: (7-propyl(C\{60}-I\{h})[5,6]fulleren-1-yl) butanoate Openeye Name: (4-propyl[60]fulleren-1-yl) butanoate CAS Name: butanoic acid (7-propyl-1-(C\{60}-I\{h})[5,6]fullerenyl) ester IUPAC Name: (7-propyl(C\{60}-I\{h})[5,6]fulleren-1-yl) butanoate Traditional Name: butyric acid (4-propylbuckminsterfulleren-1-yl) ester Formula: C67H14O2 MolecularWeight: 850.82686

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=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)CCC

Isomeric SMILES

CCCC(=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)CCC

InChI

InChI=1S/C67H14O2/c1-3-5-7(68)69-67-61-53-44-37-24-17-11-10-12-8-9-13(11)22(24)28-26-15(9)18-14(8)25-27-21(12)23-16(10)19-20(17)31-38-30(19)39-36(23)43-41(27)45-32(25)34-29(18)35-33(26)46(42(28)44)57(61)59-48(35)47(34)58-56(45)60-52(43)49(39)54-51(38)55(50(53)40(31)37)64(67)62(54)66(60,6-4-2)63(58)65(59)67/h3-6H2,1-2H3