Summary

IMPPAT Phytochemical identifier: IMPHY000056

Phytochemical name: 1-[(2E,4E)-2,4-dodecadienoyl]pyrrolidine

Synonymous chemical names:
1-(2,4-dodecadienoyl)-pyrrolidine

External chemical identifiers:
CID:10999431, ChEMBL:CHEMBL3338739, ChEBI:70093, SureChEMBL:SCHEMBL17091584

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Chemical structure information

SMILES:
CCCCCCC/C=C/C=C/C(=O)N1CCCC1

InChI:
InChI=1S/C16H27NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h8-10,13H,2-7,11-12,14-15H2,1H3/b9-8+,13-10+

InChIKey:
UAIYHWLHQSKQLW-PEGOPYGQSA-N

DeepSMILES:
CCCCCCC/C=C/C=C/C=O)NCCCC5

Functional groups:
C/C=C/C=C/C(=O)N(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCNC1

Scaffold Graph/Node level:
C1CCNC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrrolidines

ClassyFire Subclass: N-acylpyrrolidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Piperidine alkaloids

NP-Likeness score: 0.767

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Chemical structure download