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COCONUT Compound

METHYLCYCLOHEXANE

CNP0191222.0 · C7H14 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameMETHYLCYCLOHEXANE
IUPAC Namemethylcyclohexane
COCONUT IDCNP0191222.0
CAS108-87-2
InChIKeyUAEPNZWRGJTJPN-UHFFFAOYSA-N
InChIInChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3
SMILESCC1CCCCC1

Properties

Molecular FormulaC7H14
Molecular Weight98.19
Exact Mass98.10955
Log P (ALogP)2.59
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.44
NP-likeness-0.02

Classification

NP PathwayFatty acids
NP SuperclassFatty acyls
NP ClassHydrocarbons
Chemical SuperclassHydrocarbons
Chemical ClassSaturated hydrocarbons
Chemical SubclassCycloalkanes

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT

References (9)

  1. 10.1016/J.INDCROP.2012.02.029
  2. 10.1021/JF00119A021
  3. 10.1021/JF00120A031
  4. 10.1021/JF60209A051
  5. 10.1021/JF60218A053
  6. 10.1021/jf00120a031
  7. 10.1080/0972060x.2011.10643975
  8. 10.3390/MOLECULES24112053
  9. 10.4161/BIOE.23808

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.