Menth-1(7)-en-9-olyl dodecanoate

  • GreenMolBD CID : 2835
  • Molecular Formula : C22H40O3
  • Molecular Weight : 352.559
  • Exact Molecular Mass : 352.298
  • IUPAC Name : [5-(1-hydroxypropan-2-yl)-2-methylidenecyclohexyl] dodecanoate
  • InChI : InChI=1S/C22H40O3/c1-4-5-6-7-8-9-10-11-12-13-22(24)25-21-16-20(19(3)17-23)15-14-18(21)2/h19-21,23H,2,4-17H2,1,3H3
  • InChI Key : MUINNRROXTZBHF-UHFFFAOYSA-N
  • Canonical SMILES : CCCCCCCCCCCC(=O)OC1CC(CCC1=C)C(C)CO
  • Isomeric SMILES : CCCCCCCCCCCC(=O)OC1CC(CCC1=C)C(C)CO
  • Cross Reference  Pubchem

1. Classification

1.1. Description

1.2. Taxonomy Tree

  • Intermediate Tree Nodes

1.3. Alternative Parent

1.4. Molecular Framework

1.5. Substituents

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
5.8038 46.53 1 3 25 14 0 0 10.4455 551.903 410.199 0.638807

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-257.304441 3.57 -4.815 -10.30772 0.67863 5.493

4. Compound Reactivity

DLP nRFG nLMR
1 1 4

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Non-Carcinogen Non-Mutagen Toxic 8.654 22911 0.0846563 Moderate None None Degradable 2.34E-6 0.497602

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes Yes No Yes Yes Yes

7. Synonyms

Name
menth-1(7)-en-9-olyl dodecanoate

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Menth-1(7)-en-9-olyl dodecanoate
Ichnocarpus frutescens Stem 6

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL