|
Menu

COCONUT Compound

58917-27-4

CNP0250398.2 · C8H16O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name58917-27-4
IUPAC Name(2~{R})-6-methylhept-5-en-2-ol
COCONUT IDCNP0250398.2
InChIKeyOHEFFKYYKJVVOX-MRVPVSSYSA-N
InChIInChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3/t8-/m1/s1
SMILESCC(C)=CCC[C@@H](C)O

Properties

Molecular FormulaC8H16O
Molecular Weight128.22
Exact Mass128.12012
Log P (ALogP)2.11
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.58
NP-likeness2.54

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassAcyclic monoterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassFatty Acyls
Chemical SubclassFatty alcohols

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT

References (6)

  1. 10.1016/J.CHROMA.2004.03.057
  2. 10.1016/J.IJFOODMICRO.2008.10.017
  3. 10.1016/J.TALANTA.2008.07.061
  4. 10.1016/S0308-8146(00)00187-4
  5. 10.3390/MOLECULES22030335
  6. 10.5935/0103-5053.20160142

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.