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hexyl benzo[a]pyrene-1-carboxylate

hexyl benzo[a]pyrene-1-carboxylate

Systemtic Name:hexyl benzo[a]pyrene-1-carboxylate
Openeye Name:hexyl benzo[a]pyrene-1-carboxylate
CAS Name:1-benzo[a]pyrenecarboxylic acid hexyl ester
IUPAC Name:hexyl benzo[a]pyrene-1-carboxylate
Traditional Name:benzo[a]pyrene-1-carboxylic acid hexyl ester
Formula: C27H24O2
MolecularWeight: 380.47826
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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCOC(=O)C1=C2C=CC3=C4C2=C(C=CC4=CC5=CC=CC=C35)C=C1


Isomeric SMILES

CCCCCCOC(=O)C1=C2C=CC3=C4C2=C(C=CC4=CC5=CC=CC=C35)C=C1


InChI

InChI=1S/C27H24O2/c1-2-3-4-7-16-29-27(28)24-13-12-18-10-11-20-17-19-8-5-6-9-21(19)22-14-15-23(24)25(18)26(20)22/h5-6,8-15,17H,2-4,7,16H2,1H3


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