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COCONUT Compound

EINECS 232-107-5

CNP0253819.2 · C10H16O · View on COCONUT ↗

2D Structure

Identifiers

Name EINECS 232-107-5
IUPAC Name(1~{R},4~{S})-1,3,3-trimethylnorbornan-2-one
COCONUT IDCNP0253819.2
CAS7787-20-4
InChIKeyLHXDLQBQYFFVNW-OIBJUYFYSA-N
InChIInChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m0/s1
SMILESCC1(C)C(=O)[C@]2(C)CC[C@H]1C2

Properties

Molecular FormulaC10H16O
Molecular Weight152.24
Exact Mass152.12012
Log P (ALogP)2.40
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.52
NP-likeness2.47

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassFenchane monoterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassMonoterpenoids

Reported in GR-MAPs Plants

Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Cassia angustifolia as “Senna alexandrina” in COCONUT

References (5)

  1. 10.1002/(sici)1099-1026(199909/10)14:5<322::aid-ffj837>3.0.co;2-4
  2. 10.1002/ARDP.18832211004
  3. 10.1002/JSSC.200900378
  4. 10.1016/s0021-9673(99)01009-2
  5. 10.1211/0022357991777218

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.