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COCONUT Compound

ISOPRENE

CNP0489519.0 · C5H8 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameISOPRENE
IUPAC Nameisoprene
COCONUT IDCNP0489519.0
CAS78-79-5, 9003-31-0, 9006-04-6, 68877-32-7, 26796-44-1, 9041-65-0
InChIKeyRRHGJUQNOFWUDK-UHFFFAOYSA-N
InChIInChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3
SMILESC=CC(=C)C

Properties

Molecular FormulaC5H8
Molecular Weight68.12
Exact Mass68.06260
Log P (ALogP)1.75
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.41
NP-likeness1.72

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassAcyclic monoterpenoids
Chemical SuperclassHydrocarbons
Chemical ClassUnsaturated hydrocarbons
Chemical SubclassBranched unsaturated hydrocarbons

Reported in GR-MAPs Plants

Mucuna pruriens as “Mucuna Pruriens; Mucuna pruriens var. utilis” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Rosmarinus officinalis as “Rosmarinus Officinalis” in COCONUT
Oryza sativa as “Oryza Sativa” in COCONUT
Gossypium hirsutum as “Gossypium hirsutum” in COCONUT

References (21)

  1. 10.1002/APP.1979.070230309
  2. 10.1002/ECE3.5390
  3. 10.1007/978-3-662-08618-6_16
  4. 10.1007/BF00294190
  5. 10.1007/BF02858993
  6. 10.1016/0031-9422(95)00817-9
  7. 10.1016/0144-4565(83)90014-8
  8. 10.1016/S0031-9422(00)80408-2
  9. 10.1016/S0031-9422(98)00719-5
  10. 10.1016/S0926-6690(99)00036-9
  11. 10.1016/j.synbio.2020.07.001
  12. 10.1016/j.synbio.2021.03.002
  13. 10.1021/JF00068A005
  14. 10.1021/JF00110A048
  15. 10.1021/JF60160A010
  16. 10.1021/JF60198A031
  17. 10.1021/JF60232A025
  18. 10.1021/JF9911850
  19. 10.1021/NP990286P
  20. 10.1021/jf025666m
  21. 10.1126/SCIENCE.69.1783.0X-T

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.