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COCONUT Compound

1-DODECANOL

CNP0281602.0 · C12H26O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name1-DODECANOL
IUPAC Namedodecan-1-ol
COCONUT IDCNP0281602.0
CAS112-53-8, 27342-88-7, 68551-07-5
InChIKeyLQZZUXJYWNFBMV-UHFFFAOYSA-N
InChIInChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3
SMILESCCCCCCCCCCCCO

Properties

Molecular FormulaC12H26O
Molecular Weight186.34
Exact Mass186.19837
Log P (ALogP)3.90
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds10
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.51
NP-likeness0.58

Classification

NP PathwayFatty acids
NP SuperclassFatty acyls
NP ClassFatty alcohols
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassFatty Acyls
Chemical SubclassFatty alcohols

Reported in GR-MAPs Plants

Matricaria chamomilla as “Chamomilla recutita; Matricaria chamomilla” in COCONUT
Azadirachta indica as “Azadirachta indica” in COCONUT
Crocus sativus as “Crocus sativus” in COCONUT

References (43)

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  2. 10.1002/CBDV.201800531
  3. 10.1002/FFJ.2730070108
  4. 10.1002/FFJ.2730100408
  5. 10.1007/BF00579167
  6. 10.1007/S11306-015-0840-5
  7. 10.1016/0031-9422(91)83485-4
  8. 10.1016/0031-9422(91)83625-U
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  18. 10.1016/S0031-9422(02)00004-3
  19. 10.1016/S0031-9422(98)00022-3
  20. 10.1016/S0367-326X(99)00038-6
  21. 10.1021/JF00029A021
  22. 10.1021/JF00068A014
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  27. 10.1080/10412905.1993.9698170
  28. 10.1080/10412905.1993.9698191
  29. 10.1080/10412905.1993.9698222
  30. 10.1080/10412905.1995.9698591
  31. 10.1080/10412905.1995.9700529
  32. 10.1096/FJ.06-6927COM
  33. 10.1096/fj.06-6927com
  34. 10.1142/S0192415X87000151
  35. 10.1155/2017/7436259
  36. 10.1201/B14669-29
  37. 10.1248/CPB.54.725
  38. 10.1248/CPB.54.936
  39. 10.1271/BBB1961.49.3145
  40. 10.22159/AJPCR.2019.V12I5.31295

Showing 40 of 43. See all references on COCONUT.

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.