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COCONUT Compound

octanoic acid

CNP0295653.0 · C8H16O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Nameoctanoic acid
IUPAC Nameoctanoic acid
COCONUT IDCNP0295653.0
CAS124-07-2, 287111-08-4, 287111-23-3, 68937-74-6, 287111-06-2
InChIKeyWWZKQHOCKIZLMA-UHFFFAOYSA-N
InChIInChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
SMILESCCCCCCCC(=O)O

Properties

Molecular FormulaC8H16O2
Molecular Weight144.21
Exact Mass144.11503
Log P (ALogP)2.43
TPSA37.30
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds6
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.58
NP-likeness0.69

Classification

NP PathwayFatty acids
NP SuperclassFatty Acids and Conjugates
NP ClassBranched fatty acids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassFatty Acyls
Chemical SubclassFatty acids and conjugates

Reported in GR-MAPs Plants

Pelargonium graveolens as “Pelargonium graveolens” in COCONUT
Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT
Cassia angustifolia as “Senna alexandrina” in COCONUT
Crocus sativus as “Crocus sativus” in COCONUT
Gossypium hirsutum as “Gossypium hirsutum” in COCONUT

References (105)

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  17. 10.1007/S11306-012-0464-Y
  18. 10.1007/S11306-016-1051-4
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  20. 10.1016/0031-9422(83)85064-X
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  24. 10.1016/0305-1978(94)90067-1
  25. 10.1016/0889-1575(91)90017-Z
  26. 10.1016/J.ARABJC.2013.10.019
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  28. 10.1016/J.FOODCHEM.2013.11.092
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  30. 10.1016/J.FOODCHEM.2015.03.005
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  32. 10.1016/J.PHYTOCHEM.2005.10.025
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  34. 10.1016/S0031-9422(02)00004-3
  35. 10.1016/S0031-9422(02)00474-0
  36. 10.1016/S0031-9422(97)00265-3
  37. 10.1016/S0090-4295(99)00549-X
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  39. 10.1016/S0367-326X(01)00327-6
  40. 10.1016/S0367-326X(99)00057-X

Showing 40 of 105. 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.