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COCONUT Compound

CNP0141647.1

CNP0141647.1 · C12H22O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0141647.1
CAS20407-84-5
InChIKeySSNZFFBDIMUILS-ZHACJKMWSA-N
InChIInChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-12H,2-9H2,1H3/b11-10+
SMILESCCCCCCCCC/C=C/C=O

Properties

Molecular FormulaC12H22O
Molecular Weight182.31
Exact Mass182.16707
Log P (ALogP)3.88
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds9
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.30
NP-likeness1.71

Classification

NP PathwayFatty acids
NP SuperclassFatty acyls
NP ClassFatty aldehydes
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Acorus calamus as “Acorus calamus var. angustatus” in COCONUT

References (7)

  1. 10.1002/RECL.19380570508
  2. 10.1002/cbdv.201300066
  3. 10.1002/ptr.5351
  4. 10.1007/BF01954043
  5. 10.1017/S003118201300156X
  6. 10.1080/10412905.1992.9698020
  7. 10.1080/10412905.2017.1399169

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.