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COCONUT Compound

alpha-Myrcene

CNP0388953.0 · C10H16 · View on COCONUT ↗

2D Structure

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Identifiers

Namealpha-Myrcene
IUPAC Name2-methyl-6-methylene-octa-1,7-diene
COCONUT IDCNP0388953.0
CAS1686-30-2
InChIKeyVYBREYKSZAROCT-UHFFFAOYSA-N
InChIInChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5H,1-2,4,6-8H2,3H3
SMILESC=CC(=C)CCCC(=C)C

Properties

Molecular FormulaC10H16
Molecular Weight136.24
Exact Mass136.12520
Log P (ALogP)3.48
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds5
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.40
NP-likeness2.02

Classification

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

Reported in GR-MAPs Plants

Artemisia annua as “Artemisia annua” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis L.” in COCONUT

References (7)

  1. 10.1002/9780470744307.gat218
  2. 10.1007/S10600-020-02963-X
  3. 10.1016/0305-1978(85)90037-7
  4. 10.1016/J.PHYTOCHEM.2009.07.031
  5. 10.1021/NP50050A038
  6. 10.1021/acs.est.7b02240
  7. 10.3390/MOLECULES18021368

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.