Summary

IMPPAT Phytochemical identifier: IMPHY000795

Phytochemical name: Octanal

Synonymous chemical names:
n-octanal, octanal, octanal,n

External chemical identifiers:
CID:454, ChEMBL:CHEMBL18407, ChEBI:17935, ZINC:ZINC000001529222, FDASRS:XGE9999H19, SureChEMBL:SCHEMBL28601, MolPort-001-783-783

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Chemical structure information

SMILES:
CCCCCCCC=O

InChI:
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3

InChIKey:
NUJGJRNETVAIRJ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCC=O

Functional groups:
CC=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Fatty aldehydes

NP-Likeness score: 1.541

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Chemical structure download