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

Systemtic Name: (9-heptyl(C\{60}-I\{h})[5,6]fulleren-1-yl) octanoate Openeye Name: (2-heptyl[60]fulleren-1-yl) octanoate CAS Name: octanoic acid (9-heptyl-1-(C\{60}-I\{h})[5,6]fullerenyl) ester IUPAC Name: (9-heptyl(C\{60}-I\{h})[5,6]fulleren-1-yl) octanoate Traditional Name: caprylic acid (2-heptylbuckminsterfulleren-1-yl) ester Formula: C75H30O2 MolecularWeight: 963.0395

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(=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)CCCCCCC

Isomeric SMILES

CCCCCCCC(=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)CCCCCCC

InChI

InChI=1S/C75H30O2/c1-3-5-7-9-11-13-15(76)77-75-72-66-60-50-38-30-22-18-16-17-20-24(22)32(38)42-36-28(20)29-21(17)25-23-19(16)27-26(18)34-40(30)48-54-44(34)45-35(27)41-31(23)39-33(25)43-37(29)47-46(36)58(52(42)60)68(72)69-59(47)53(43)61-51(39)57-49(41)55(45)63-62(54)70(64(66)56(48)50)74(75,14-12-10-8-6-4-2)71(63)65(57)67(61)73(69)75/h3-14H2,1-2H3