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COCONUT Compound

(+)-Perillaldehyde

CNP0131745.2 · C10H14O · View on COCONUT ↗

2D Structure

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Identifiers

Name(+)-Perillaldehyde
IUPAC Name(4~{R})-4-isopropenylcyclohexene-1-carbaldehyde
COCONUT IDCNP0131745.2
InChIKeyRUMOYJJNUMEFDD-JTQLQIEISA-N
InChIInChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3/t10-/m0/s1
SMILESC=C(C)[C@H]1CC=C(C=O)CC1

Properties

Molecular FormulaC10H14O
Molecular Weight150.22
Exact Mass150.10447
Log P (ALogP)2.49
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.44
NP-likeness2.44

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassMenthane monoterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassMonoterpenoids

Reported in GR-MAPs Plants

Salvia officinalis as “Salvia officinalis” in COCONUT
Chlorophytum brovillianum as “Chlorophytum borivilianum” in COCONUT

References (4)

  1. 10.1002/CBER.19110440107
  2. 10.1016/S0031-9422(96)00621-8
  3. 10.1135/CCCC19832411
  4. 10.1246/NIKKASHI1921.64.845

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.