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COCONUT Compound

1124-20-5

CNP0131383.0 · C10H12 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name1124-20-5
IUPAC Name1-isopropenyl-3-methyl-benzene
COCONUT IDCNP0131383.0
InChIKeyXXTQHVKTTBLFRI-UHFFFAOYSA-N
InChIInChI=1S/C10H12/c1-8(2)10-6-4-5-9(3)7-10/h4-7H,1H2,2-3H3
SMILESC=C(C)C1=CC=CC(C)=C1

Properties

Molecular FormulaC10H12
Molecular Weight132.21
Exact Mass132.09390
Log P (ALogP)3.03
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.55
NP-likeness-0.39

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP Class
Chemical SuperclassBenzenoids
Chemical ClassBenzene and substituted derivatives
Chemical SubclassPhenylpropenes

Reported in GR-MAPs Plants

Salvia officinalis as “Salvia officinalis” in COCONUT
Eucalyptus citriodora as “Eucalyptus citriodora” in COCONUT

References (3)

  1. 10.1016/S0031-9422(96)00559-6
  2. 10.1021/jf0354803
  3. 10.1080/10412905.2013.782477

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.