Summary

IMPPAT Phytochemical identifier: IMPHY016940

Phytochemical name: 3,7-Dimethyloct-7-enal

Synonymous chemical names:
α-citronellal

External chemical identifiers:
CID:101628, FDASRS:A02IC9965Z, SureChEMBL:SCHEMBL2769174

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Chemical structure information

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

InChI:
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h8,10H,1,4-7H2,2-3H3

InChIKey:
KQZAHMIZMBERJX-UHFFFAOYSA-N

DeepSMILES:
O=CCCCCCC=C)C)))))C

Functional groups:
C=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, Terpenoids

NP Classifier Superclass: Fatty acyls, Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids, Fatty aldehydes

NP-Likeness score: 2.086

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Chemical structure download