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

Systemtic Name: (7-ethyl(C\{60}-I\{h})[5,6]fulleren-1-yl) propanoate Openeye Name: (4-ethyl[60]fulleren-1-yl) propanoate CAS Name: propanoic acid (7-ethyl-1-(C\{60}-I\{h})[5,6]fullerenyl) ester IUPAC Name: (7-ethyl(C\{60}-I\{h})[5,6]fulleren-1-yl) propanoate Traditional Name: propionic acid (4-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=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)CC

Isomeric SMILES

CCC(=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)CC

InChI

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