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

Systemtic Name: (9-ethyl(C\{60}-I\{h})[5,6]fulleren-1-yl) propanoate Openeye Name: (2-ethyl[60]fulleren-1-yl) propanoate CAS Name: propanoic acid (9-ethyl-1-(C\{60}-I\{h})[5,6]fullerenyl) ester IUPAC Name: (9-ethyl(C\{60}-I\{h})[5,6]fulleren-1-yl) propanoate Traditional Name: propionic acid (2-ethylbuckminsterfulleren-1-yl) ester Formula: C65H10O2 MolecularWeight: 822.7737

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=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)CC

Isomeric SMILES

CCC(=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)CC

InChI

InChI=1S/C65H10O2/c1-3-5(66)67-65-62-56-50-40-28-20-12-8-6-7-10-14(12)22(28)32-26-18(10)19-11(7)15-13-9(6)17-16(8)24-30(20)38-44-34(24)35-25(17)31-21(13)29-23(15)33-27(19)37-36(26)48(42(32)50)58(62)59-49(37)43(33)51-41(29)47-39(31)45(35)53-52(44)60(54(56)46(38)40)64(65,4-2)61(53)55(47)57(51)63(59)65/h3-4H2,1-2H3