Summary

IMPPAT Phytochemical identifier: IMPHY014494

Phytochemical name: 1,3,5-Tridecanoylbenzene

Synonymous chemical names:
1,3,5-tridecanoylbenzene

External chemical identifiers:
CID:86173717, ZINC:ZINC000085974129

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Chemical structure information

SMILES:
CCCCCCCCCC(=O)c1cc(cc(c1)C(=O)CCCCCCCCC)C(=O)CCCCCCCCC

InChI:
InChI=1S/C36H60O3/c1-4-7-10-13-16-19-22-25-34(37)31-28-32(35(38)26-23-20-17-14-11-8-5-2)30-33(29-31)36(39)27-24-21-18-15-12-9-6-3/h28-30H,4-27H2,1-3H3

InChIKey:
MFGKFQHFYRRCPX-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCC=O)cccccc6)C=O)CCCCCCCCC))))))))))))C=O)CCCCCCCCC

Functional groups:
cC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP-Likeness score: 0.029

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Chemical structure download