Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012501

Phytochemical name: Methylcitronellal

Synonymous chemical names:
methyl-citronellal

External chemical identifiers:
CID:CID_129636358

---

Chemical structure information

SMILES:
O=CCC(CC/C=C(\CC)/C)C

InChI:
InChI=1S/C11H20O/c1-4-10(2)6-5-7-11(3)8-9-12/h6,9,11H,4-5,7-8H2,1-3H3/b10-6-

InChIKey:
JFFUZMNCDKUJSH-POHAHGRESA-N

DeepSMILES:
O=CCCCC/C=C\CC))/C)))))C

Functional groups:
CC=O, C/C=C(\C)C

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Fatty aldehydes

NP-Likeness score: 2.653

---

Chemical structure download