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COCONUT Compound

1-Azulenecarboxaldehyde, 7-ethyl-4-methyl-

CNP0277696.0 · C14H14O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name1-Azulenecarboxaldehyde, 7-ethyl-4-methyl-
IUPAC Name7-ethyl-4-methyl-azulene-1-carbaldehyde
COCONUT IDCNP0277696.0
CAS69485-43-4
InChIKeyXFHWXYVBANNUFH-UHFFFAOYSA-N
InChIInChI=1S/C14H14O/c1-3-11-5-4-10(2)13-7-6-12(9-15)14(13)8-11/h4-9H,3H2,1-2H3
SMILESCCC1=CC=C(C)C2=CC=C(C=O)C2=C1

Properties

Molecular FormulaC14H14O
Molecular Weight198.26
Exact Mass198.10447
Log P (ALogP)3.47
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.68
NP-likeness0.00

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP Class
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassSesquiterpenoids

Reported in GR-MAPs Plants

Matricaria chamomilla as “Chamomilla recutita; Matricaria chamomilla; Matricaria recutita” in COCONUT

References (2)

  1. 10.1016/J.PHYTOL.2009.05.005
  2. 10.1016/j.phytol.2009.05.005

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.