Summary

IMPPAT Phytochemical identifier: IMPHY017163

Phytochemical name: 2-Benzylideneheptanal

Synonymous chemical names:
α-n-amylcinnamic aldehyde

External chemical identifiers:
CID:1712058, ChEMBL:CHEMBL1611291, ChEBI:32318, ZINC:ZINC000001874357, FDASRS:06T2G22P2C, SureChEMBL:SCHEMBL113320, MolPort-000-892-075

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Chemical structure information

SMILES:
CCCCC/C(=C/c1ccccc1)/C=O

InChI:
InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11-

InChIKey:
HMKKIXGYKWDQSV-KAMYIIQDSA-N

DeepSMILES:
CCCCC/C=C/cccccc6)))))))/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: 0.579

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Chemical structure download