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COCONUT Compound

2-Methyl-4-allyl-phenol

CNP0539736.0 · C10H12O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name2-Methyl-4-allyl-phenol
IUPAC Name4-allyl-2-methyl-phenol
COCONUT IDCNP0539736.0
InChIKeyBEYRARVOHDHKTG-UHFFFAOYSA-N
InChIInChI=1S/C10H12O/c1-3-4-9-5-6-10(11)8(2)7-9/h3,5-7,11H,1,4H2,2H3
SMILESC=CCC1=CC=C(O)C(C)=C1

Properties

Molecular FormulaC10H12O
Molecular Weight148.20
Exact Mass148.08882
Log P (ALogP)2.43
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.64
NP-likeness0.86

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenylpropanoids (C6-C3)
NP ClassCinnamic acids and derivatives
Chemical SuperclassBenzenoids
Chemical ClassPhenols
Chemical SubclassCresols

Reported in GR-MAPs Plants

Ocimum sanctum as “Ocimum tenuiflorum” in COCONUT
Ocimum tenuiflorum as “Ocimum tenuiflorum” in COCONUT

References (3)

  1. 10.1080/10412905.1991.9697971
  2. 10.1080/10412905.1993.9698260
  3. 10.3746/PNF.2012.17.3.234

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.