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

Systemtic Name: (7-undecyl(C\{60}-I\{h})[5,6]fulleren-1-yl) dodecanoate Openeye Name: (4-undecyl[60]fulleren-1-yl) dodecanoate CAS Name: dodecanoic acid (7-undecyl-1-(C\{60}-I\{h})[5,6]fullerenyl) ester IUPAC Name: (7-undecyl(C\{60}-I\{h})[5,6]fulleren-1-yl) dodecanoate Traditional Name: lauric acid (4-undecylbuckminsterfulleren-1-yl) ester Formula: C83H46O2 MolecularWeight: 1075.25214

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC(=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)CCCCCCCCCCC

Isomeric SMILES

CCCCCCCCCCCC(=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)CCCCCCCCCCC

InChI

InChI=1S/C83H46O2/c1-3-5-7-9-11-13-15-17-19-21-23(84)85-83-77-69-60-53-40-33-27-26-28-24-25-29(27)38(40)44-42-31(25)34-30(24)41-43-37(28)39-32(26)35-36(33)47-54-46(35)55-52(39)59-57(43)61-48(41)50-45(34)51-49(42)62(58(44)60)73(77)75-64(51)63(50)74-72(61)76-68(59)65(55)70-67(54)71(66(69)56(47)53)80(83)78(70)82(76,79(74)81(75)83)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3