(7-propan-2-yl(C\{60}-I\{h})[5,6]fulleren-1-yl) 2-methylpropanoate

Systemtic Name: (7-propan-2-yl(C\{60}-I\{h})[5,6]fulleren-1-yl) 2-methylpropanoate Openeye Name: (4-isopropyl[60]fulleren-1-yl) 2-methylpropanoate CAS Name: 2-methylpropanoic acid (7-propan-2-yl-1-(C\{60}-I\{h})[5,6]fullerenyl) ester IUPAC Name: (7-propan-2-yl(C\{60}-I\{h})[5,6]fulleren-1-yl) 2-methylpropanoate Traditional Name: 2-methylpropionic acid (4-isopropylbuckminsterfulleren-1-yl) ester Formula: C67H14O2 MolecularWeight: 850.82686

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(=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)C(C)C

Isomeric SMILES

CC(C)C(=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)C(C)C

InChI

InChI=1S/C67H14O2/c1-5(2)65(68)69-67-60-52-43-36-23-16-10-9-11-7-8-12(10)21(23)27-25-14(8)17-13(7)24-26-20(11)22-15(9)18-19(16)30-37-29(18)38-35(22)42-40(26)44-31(24)33-28(17)34-32(25)45(41(27)43)56(60)58-47(34)46(33)57-55(44)59-51(42)48(38)53-50(37)54(49(52)39(30)36)63(67)61(53)66(59,6(3)4)62(57)64(58)67/h5-6H,1-4H3