Summary

IMPPAT Phytochemical identifier: IMPHY005757

Phytochemical name: 1-(4-Hydroxy-3-methoxyphenyl)dodecan-3-one

Synonymous chemical names:
8-paradol

External chemical identifiers:
CID:213821, ChEMBL:CHEMBL4075383, ChEBI:174936, SureChEMBL:SCHEMBL4877010

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Chemical structure information

SMILES:
CCCCCCCCCC(=O)CCc1ccc(c(c1)OC)O

InChI:
InChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h12,14-15,21H,3-11,13H2,1-2H3

InChIKey:
TYQRTQZWHUXDLG-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCC=O)CCcccccc6)OC)))O

Functional groups:
CC(C)=O, cO, cOC

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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: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Methoxyphenols

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Aromatic polyketides

NP Classifier Class: Catechols with side chains

NP-Likeness score: 0.893

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Chemical structure download