Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018165

Phytochemical name: 2-Octenoic acid, 4-isopropylidene-7-methyl-6-methylene-, methyl ester

Synonymous chemical names:
2-Octenoic acid, 4-isopropylidene-7-methyl-6-methylene-, methyl ester

External chemical identifiers:
CID:CID_5363733

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Chemical structure information

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

InChI:
InChI=1S/C14H22O2/c1-10(2)12(5)9-13(11(3)4)7-8-14(15)16-6/h7-8,10H,5,9H2,1-4,6H3/b8-7+

InChIKey:
DADDHWNPTKGIBN-BQYQJAHWSA-N

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

Functional groups:
COC(=O)/C=C/C(C)=C(C)C, C=C(C)C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 1.557

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Chemical structure download