Summary

IMPPAT Phytochemical identifier: IMPHY016762

Phytochemical name: Acetic acid 2-methyl-6-methylene-2,7-octadienyl ester

Synonymous chemical names:
myrcen-8-yl acetate

External chemical identifiers:
CID:5319724, ZINC:ZINC000033832739, SureChEMBL:SCHEMBL1254812

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Chemical structure information

SMILES:
C=CC(=C)CC/C=C(/COC(=O)C)C

InChI:
InChI=1S/C12H18O2/c1-5-10(2)7-6-8-11(3)9-14-12(4)13/h5,8H,1-2,6-7,9H2,3-4H3/b11-8+

InChIKey:
YGUUXLXMTKARJN-DHZHZOJOSA-N

DeepSMILES:
C=CC=C)CC/C=C/COC=O)C))))C

Functional groups:
C/C=C(/C)C, C=CC(=C)C, 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: Terpenoids

NP-Likeness score: 2.842

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Chemical structure download