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COCONUT Compound

Methyl isovalerate

CNP0289344.0 · C6H12O2 · View on COCONUT ↗

2D Structure

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Identifiers

NameMethyl isovalerate
IUPAC Namemethyl 3-methylbutanoate
COCONUT IDCNP0289344.0
CAS556-24-1
InChIKeyOQAGVSWESNCJJT-UHFFFAOYSA-N
InChIInChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3
SMILESCOC(=O)CC(C)C

Properties

Molecular FormulaC6H12O2
Molecular Weight116.16
Exact Mass116.08373
Log P (ALogP)1.21
TPSA26.30
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.51
NP-likeness0.45

Classification

NP PathwayFatty acids
NP SuperclassFatty esters
NP ClassWax monoesters
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassFatty Acyls
Chemical SubclassFatty acid esters

Reported in GR-MAPs Plants

Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT

References (5)

  1. 10.1016/j.cgh.2013.02.015
  2. 10.1080/10412905.1991.9697982
  3. 10.1080/10412905.1993.9698222
  4. 10.1080/10412905.1996.9701028
  5. 10.3390/MOLECULES17078471

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.