S-[4-[3-(3,3-dimethylbutanoylamino)propanoylamino]phenyl] (E)-octadec-9-enethioate

Systemtic Name: S-[4-[3-(3,3-dimethylbutanoylamino)propanoylamino]phenyl] (E)-octadec-9-enethioate Openeye Name: S-[4-[3-(3,3-dimethylbutanoylamino)propanoylamino]phenyl] (E)-octadec-9-enethioate CAS Name: (E)-9-octadecenethioic acid S-[4-[[3-[(3,3-dimethyl-1-oxobutyl)amino]-1-oxopropyl]amino]phenyl] ester IUPAC Name: S-[4-[3-(3,3-dimethylbutanoylamino)propanoylamino]phenyl] (E)-octadec-9-enethioate Traditional Name: (E)-octadec-9-enethioic acid S-[4-[3-(3,3-dimethylbutanoylamino)propanoylamino]phenyl] ester Formula: C33H54N2O3S MolecularWeight: 558.85846

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCC(=O)SC1=CC=C(C=C1)NC(=O)CCNC(=O)CC(C)(C)C

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)SC1=CC=C(C=C1)NC(=O)CCNC(=O)CC(C)(C)C

InChI

InChI=1S/C33H54N2O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(38)39-29-23-21-28(22-24-29)35-30(36)25-26-34-31(37)27-33(2,3)4/h12-13,21-24H,5-11,14-20,25-27H2,1-4H3,(H,34,37)(H,35,36)/b13-12+