Summary

IMPPAT Phytochemical identifier: IMPHY007186

Phytochemical name: Heptanal

Synonymous chemical names:
heptanal

External chemical identifiers:
CID:8130, ChEMBL:CHEMBL18104, ChEBI:34787, ZINC:ZINC000001577197, FDASRS:92N104S3HF, SureChEMBL:SCHEMBL22542, MolPort-001-769-756

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Chemical structure information

SMILES:
CCCCCCC=O

InChI:
InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3

InChIKey:
FXHGMKSSBGDXIY-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC=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: 1.733

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Chemical structure download