tert-butyl 4-benzo[b]pyren-6-yl-2-methyl-butanoate

Systemtic Name: tert-butyl 4-benzo[b]pyren-6-yl-2-methyl-butanoate Openeye Name: tert-butyl 4-benzo[b]pyren-6-yl-2-methyl-butanoate CAS Name: 4-(6-benzo[b]pyrenyl)-2-methylbutanoic acid tert-butyl ester IUPAC Name: tert-butyl 4-benzo[b]pyren-6-yl-2-methylbutanoate Traditional Name: 4-benzo[b]pyren-6-yl-2-methyl-butyric acid tert-butyl ester Formula: C29H28O2 MolecularWeight: 408.53142

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C5=CC=CC=C51)C(=O)OC(C)(C)C

Isomeric SMILES

CC(CCC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C5=CC=CC=C51)C(=O)OC(C)(C)C

InChI

InChI=1S/C29H28O2/c1-18(28(30)31-29(2,3)4)12-15-23-21-10-5-6-11-22(21)24-16-13-19-8-7-9-20-14-17-25(23)27(24)26(19)20/h5-11,13-14,16-18H,12,15H2,1-4H3