p-Mentha-1,8(10)-dien-9-yl acetate
PubChem CID: 61781
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| Compound Synonyms | Limonen-10-yl acetate, 15111-97-4, 4-Methyl-beta-methylenecyclohex-3-ene-1-ethyl acetate, p-Mentha-1,8(10)-dien-9-yl acetate, EINECS 239-164-5, P-Mentha-1,8(10)-dien-9-ol acetate, DTXSID50864558, 4-Methyl-beta-methylene-3-cyclohexene-1-ethanol acetate, (S)-p-Mentha-1,8-dien-10-yl acetate, 3-Cyclohexene-1-ethanol, 4-methyl-beta-methylene-, acetate, 2-(4-methylcyclohex-3-en-1-yl)prop-2-enyl acetate, 10-Limonenyl acetate, 10-Limonenol, acetate, ZC37WVE9ED, SCHEMBL3505672, DTXCID50813061, 3-Cyclohexene-1-ethanol, 4-methyl-.beta.-methylene-, acetate, 1,8(10)-p-Menthadien-9-yl acetate, p-Mentha-1,8(10)-dien-9-ol, acetate, NS00051787, 3-Cyclohexene-1-ethanol, 4-methyl-beta-methylene-, 1-acetate, 2-(4-METHYLCYCLOHEX-3-EN-1-YL)PROP-2-EN-1-YL ACETATE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Monocyclic monoterpenoids |
| Deep Smiles | CC=O)OCC=C)CCCC=CC6))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from Citrus natsudaidai oil. (±)-p-Mentha-1,8-dien-10-yl acetate is found in lemon, citrus, and fats and oils. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 263.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-methylcyclohex-3-en-1-yl)prop-2-enyl acetate |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H18O2 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BCTDJPZNMXPMIA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5833333333333334 |
| Rotatable Bond Count | 4.0 |
| Synonyms | (±)-p-Mentha-1,8-dien-10-ol acetate, (±)-p-Mentha-1,8-dien-10-yl acetate, (S)-p-Mentha-1,8-dien-10-yl acetic acid, 2-(4-Methylcyclohex-3-en-1-yl)prop-2-en-1-yl acetic acid, (±)-p-mentha-1,8-dien-10-yl acetic acid, 1,8-p-menthadien-9-yl-acetate, limonen-10-yl acetate |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, COC(C)=O |
| Compound Name | p-Mentha-1,8(10)-dien-9-yl acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 194.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 194.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.2311987999999996 |
| Inchi | InChI=1S/C12H18O2/c1-9-4-6-12(7-5-9)10(2)8-14-11(3)13/h4,12H,2,5-8H2,1,3H3 |
| Smiles | CC1=CCC(CC1)C(=C)COC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Menthane monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Acida (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantifolia (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643824 - 4. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Citrus Bergamia (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Citrus Chachiensis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Citrus Decumana (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Citrus Erythrosa (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Citrus Funadoko (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Citrus Glauca (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Citrus Grandis (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Citrus Hassaku (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Citrus Hybr (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Citrus Hystrix (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Citrus Indica (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Citrus Jambhiri (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Citrus Japonica (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Citrus Junos (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Citrus Latifolia (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Citrus Latipes (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all - 22. Outgoing r'ship
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FOUND_INto/from Citrus Mitis (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Citrus Nobilis (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Citrus Paradisi (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 29. Outgoing r'ship
FOUND_INto/from Citrus Pennivesiculata (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Citrus Pseudolimon (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Citrus Reshni (Plant) Rel Props:Reference: - 32. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Reference: - 33. Outgoing r'ship
FOUND_INto/from Citrus Reticulate (Plant) Rel Props:Source_db:npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Citrus Rugulosa (Plant) Rel Props:Reference: - 35. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference: - 36. Outgoing r'ship
FOUND_INto/from Citrus Sudachii (Plant) Rel Props:Reference: - 37. Outgoing r'ship
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FOUND_INto/from Citrus Wilsonii (Plant) Rel Props:Reference: - 45. Outgoing r'ship
FOUND_INto/from Citrus X (Plant) Rel Props:Reference: - 46. Outgoing r'ship
FOUND_INto/from Citrus Yuko (Plant) Rel Props:Reference: