Summary

IMPPAT Phytochemical identifier: IMPHY013755

Phytochemical name: Hydroxycitronellal

Synonymous chemical names:
7-hydroxy-3,7-dimethyloctanal

External chemical identifiers:
CID:7888, ChEMBL:CHEMBL3186027, ChEBI:53459, FDASRS:8SQ0VA4YUR, SureChEMBL:SCHEMBL94185, MolPort-001-791-921

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Chemical structure information

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

InChI:
InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3

InChIKey:
WPFVBOQKRVRMJB-UHFFFAOYSA-N

DeepSMILES:
O=CCCCCCCO)C)C)))))C

Functional groups:
CC=O, CO

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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: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 2.036

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Chemical structure download