Summary

IMPPAT Phytochemical identifier: IMPHY017553

Phytochemical name: 2-Thiopheneoctanoic acid, 5-hexyl-, methyl ester

Synonymous chemical names:
methyl 9,12-epithio-9,11-octadecanoate

External chemical identifiers:
CID:602206

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Chemical structure information

SMILES:
CCCCCCc1ccc(s1)CCCCCCCC(=O)OC

InChI:
InChI=1S/C19H32O2S/c1-3-4-5-9-12-17-15-16-18(22-17)13-10-7-6-8-11-14-19(20)21-2/h15-16H,3-14H2,1-2H3

InChIKey:
VQKNKWUMAKMKRX-UHFFFAOYSA-N

DeepSMILES:
CCCCCCccccs5)CCCCCCCC=O)OC

Functional groups:
COC(C)=O, csc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccsc1

Scaffold Graph/Node level:
C1CCSC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Thiophenes

ClassyFire Subclass: 2,5-disubstituted thiophenes

NP Classifier Biosynthetic pathway: Fatty acids

NP-Likeness score: -0.228

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Chemical structure download