Summary

IMPPAT Phytochemical identifier: IMPHY006378

Phytochemical name: Pentatriacontan-5-one

Synonymous chemical names:
pentatriacontan-5-one

External chemical identifiers:
CID:54409273, ZINC:ZINC000085772038

---

Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCCC

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

InChIKey:
VSYHQXBUFBLABZ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)CCCC

Functional groups:
CC(C)=O

---

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: 0.221

---

Chemical structure download