Summary

IMPPAT Phytochemical identifier: IMPHY016687

Phytochemical name: alpha-Hexylcinnamaldehyde

Synonymous chemical names:
hexyl cinnamic aldehyde

External chemical identifiers:
CID:1550884, ChEMBL:CHEMBL1449245, ChEBI:55365, ZINC:ZINC000004705576, FDASRS:E9947QRR9O, SureChEMBL:SCHEMBL113170, MolPort-002-506-955

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Chemical structure information

SMILES:
CCCCCC/C(=Cc1ccccc1)/C=O

InChI:
InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12+

InChIKey:
GUUHFMWKWLOQMM-NTCAYCPXSA-N

DeepSMILES:
CCCCCC/C=Ccccccc6)))))))/C=O

Functional groups:
c/C=C(C)C=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamaldehydes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.609

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Chemical structure download