Summary

IMPPAT Phytochemical identifier: IMPHY006357

Phytochemical name: Pentatriacontan-3-one

Synonymous chemical names:
pentatriacontan-3-one

External chemical identifiers:
CID:545659, ZINC:ZINC000085772033

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC

InChI:
InChI=1S/C35H70O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35(36)4-2/h3-34H2,1-2H3

InChIKey:
RXWTVGZHEIXVLE-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)CC

Functional groups:
CC(C)=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: Oxygenated hydrocarbons

NP-Likeness score: 0.286

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Chemical structure download