Summary

IMPPAT Phytochemical identifier: IMPHY011016

Phytochemical name: 2,6-Dimethyl-5-heptenal

Synonymous chemical names:
2,6-dimethyl-5-heptenal, 2,6-dimethyl-5-heptenal (melonal), 2,6-dimethyl-5-heptenal(bergamal), 2,6-dimethylhept-5-enal, melonal

External chemical identifiers:
CID:61016, ChEMBL:CHEMBL3184983, FDASRS:Z331YX9EL9, SureChEMBL:SCHEMBL29785, MolPort-001-769-721

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Chemical structure information

SMILES:
O=CC(CCC=C(C)C)C

InChI:
InChI=1S/C9H16O/c1-8(2)5-4-6-9(3)7-10/h5,7,9H,4,6H2,1-3H3

InChIKey:
YGFGZTXGYTUXBA-UHFFFAOYSA-N

DeepSMILES:
O=CCCCC=CC)C)))))C

Functional groups:
CC=C(C)C, 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: 2.958

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Chemical structure download