Summary

IMPPAT Phytochemical identifier: IMPHY016828

Phytochemical name: Prenyl caproate

Synonymous chemical names:
prenyl hexanoate‘

External chemical identifiers:
CID:173534, ChEBI:172046, ZINC:ZINC000002384588, FDASRS:44Y3T9J41Z, SureChEMBL:SCHEMBL2418388

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Chemical structure information

SMILES:
CCCCCC(=O)OCC=C(C)C

InChI:
InChI=1S/C11H20O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h8H,4-7,9H2,1-3H3

InChIKey:
MUVXQQVJNUBWPF-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O)OCC=CC)C

Functional groups:
CC=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: 1.25

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Chemical structure download