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

Systemtic Name: (9-propyl(C\{60}-I\{h})[5,6]fulleren-1-yl) butanoate Openeye Name: (2-propyl[60]fulleren-1-yl) butanoate CAS Name: butanoic acid (9-propyl-1-(C\{60}-I\{h})[5,6]fullerenyl) ester IUPAC Name: (9-propyl(C\{60}-I\{h})[5,6]fulleren-1-yl) butanoate Traditional Name: butyric acid (2-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=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)CCC

Isomeric SMILES

CCCC(=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)CCC

InChI

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