Summary

IMPPAT Phytochemical identifier: IMPHY004882

Phytochemical name: Deca-4,6-diyn-1-yl 3-methylbutanoate

Synonymous chemical names:
4,6-decadiyn-1-ol-isovalerate

External chemical identifiers:
CID:528753, ChEBI:168311, ZINC:ZINC000013433525

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Chemical structure information

SMILES:
CCCC#CC#CCCCOC(=O)CC(C)C

InChI:
InChI=1S/C15H22O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h14H,4-5,10-13H2,1-3H3

InChIKey:
NVMLEKVHEUTCIU-UHFFFAOYSA-N

DeepSMILES:
CCCC#CC#CCCCOC=O)CCC)C

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

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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 acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: 0.947

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Chemical structure download