Summary

IMPPAT Phytochemical identifier: IMPHY006713

Phytochemical name: Dimethyl 2,7-dimethyloct-4-enedioate

Synonymous chemical names:
2,7-dimethyl-oct-4-enedioic-acid

External chemical identifiers:
CID:71332292

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Chemical structure information

SMILES:
COC(=O)C(CC=CCC(C(=O)OC)C)C

InChI:
InChI=1S/C12H20O4/c1-9(11(13)15-3)7-5-6-8-10(2)12(14)16-4/h5-6,9-10H,7-8H2,1-4H3

InChIKey:
BVURTTHGMDWYFM-UHFFFAOYSA-N

DeepSMILES:
COC=O)CCC=CCCC=O)OC)))C))))))C

Functional groups:
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 acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.654

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Chemical structure download