Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001863

Phytochemical name: Pentanal

Synonymous chemical names:
Pentanal, valeraldeh yde, n-pentanal, valeraldehyde, pentanal

External chemical identifiers:
CID:CID_8063, ChEMBL:CHEMBL18602, ChEBI:CHEBI:84069, ZINC:ZINC000001667603, FDASRS:B975S3014W, SureChEMBL:SCHEMBL28721, MolPort-001-768-920

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Chemical structure information

SMILES:
CCCCC=O

InChI:
InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3

InChIKey:
HGBOYTHUEUWSSQ-UHFFFAOYSA-N

DeepSMILES:
CCCCC=O

Functional groups:
CC=O

Link to spectral information:
MSBNK-Fac_Eng_Univ_Tokyo-JP008200, MSBNK-Fac_Eng_Univ_Tokyo-JP008673

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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: 2.014

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Chemical structure download