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COCONUT Compound

5-METHYLHEXANOIC ACID

CNP0255582.0 · C7H14O2 · View on COCONUT ↗

2D Structure

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Identifiers

Name5-METHYLHEXANOIC ACID
IUPAC Name5-methylhexanoic acid
COCONUT IDCNP0255582.0
CAS628-46-6, 1330-19-4
InChIKeyMHPUGCYGQWGLJL-UHFFFAOYSA-N
InChIInChI=1S/C7H14O2/c1-6(2)4-3-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
SMILESCC(C)CCCC(=O)O

Properties

Molecular FormulaC7H14O2
Molecular Weight130.19
Exact Mass130.09938
Log P (ALogP)1.90
TPSA37.30
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.63
NP-likeness0.96

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

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT

References (7)

  1. 10.1016/0305-1978(94)90067-1
  2. 10.1016/J.CHROMA.2004.03.057
  3. 10.1021/JF60199A018
  4. 10.1080/10412905.1993.9698205
  5. 10.1080/10412905.1993.9698222
  6. 10.1080/10412905.1993.9698259
  7. 10.1080/10412905.1994.9698330

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.