Summary

IMPPAT Phytochemical identifier: IMPHY013351

Phytochemical name: pentyl (E)-hexadec-12-enoate

Synonymous chemical names:
pentyl hexadec-12-enoate

External chemical identifiers:
CID:24873803

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Chemical structure information

SMILES:
CCCCCOC(=O)CCCCCCCCCC/C=C/CCC

InChI:
InChI=1S/C21H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21(22)23-20-18-6-4-2/h7-8H,3-6,9-20H2,1-2H3/b8-7+

InChIKey:
IGGCZPGKDZKTPZ-BQYQJAHWSA-N

DeepSMILES:
CCCCCOC=O)CCCCCCCCCC/C=C/CCC

Functional groups:
C/C=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 acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.704

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Chemical structure download