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COCONUT Compound

2-Methylbenzaldehyde

CNP0312869.0 · C8H8O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name2-Methylbenzaldehyde
IUPAC Name2-methylbenzaldehyde
COCONUT IDCNP0312869.0
CAS529-20-4, 138151-99-2
InChIKeyBTFQKIATRPGRBS-UHFFFAOYSA-N
InChIInChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3
SMILESCC1=CC=CC=C1C=O

Properties

Molecular FormulaC8H8O
Molecular Weight120.15
Exact Mass120.05751
Log P (ALogP)1.81
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.52
NP-likeness-0.43

Classification

NP PathwayShikimates and Phenylpropanoids
NP Superclass
NP Class
Chemical SuperclassBenzenoids
Chemical ClassBenzene and substituted derivatives
Chemical SubclassBenzoyl derivatives

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Crocus sativus as “Crocus sativus” in COCONUT
Gossypium hirsutum as “Gossypium hirsutum” in COCONUT

References (7)

  1. 10.1002/HLCA.19720550603
  2. 10.1021/JF00047A021
  3. 10.1021/JF00068A014
  4. 10.1021/JF0402633
  5. 10.1021/JF60200A011
  6. 10.1021/NP800643N
  7. 10.1080/10412905.2000.9699526

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.