Summary

IMPPAT Phytochemical identifier: IMPHY001888

Phytochemical name: 7-Phenyl-2,4,6-heptatriyne-1-ol acetate

Synonymous chemical names:
ac-7-phenyl-2,4,6-heptatriyn-1-ol

External chemical identifiers:
CID:11644243, ZINC:ZINC000014651885

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Chemical structure information

SMILES:
CC(=O)OCC#CC#CC#Cc1ccccc1

InChI:
InChI=1S/C15H10O2/c1-14(16)17-13-9-4-2-3-6-10-15-11-7-5-8-12-15/h5,7-8,11-12H,13H2,1H3

InChIKey:
PXNLMKOABXEIFY-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCC#CC#CC#Ccccccc6

Functional groups:
COC(C)=O, cC#CC#CC#CC

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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: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohol esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.646

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Chemical structure download