Isoterpinolene
PubChem CID: 102443
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isoterpinolene, 586-63-0, p-Mentha-2,4(8)-diene, Cyclohexene, 3-methyl-6-(1-methylethylidene)-, 3-Methyl-6-(1-methylethylidene)cyclohexene, 2,4(8)-p-Menthadiene, 3-methyl-6-propan-2-ylidenecyclohexene, VR4XVW6V2H, EINECS 209-579-6, p-2,4(8)-Menthadiene, para-Mentha-2,4(8)-diene, CHEBI:88840, DTXSID80862244, 3-Isopropylidene-6-methyl-cyclohexene, 3-Methyl-6-(1-methylethylidene)-cyclohexene, UNII-VR4XVW6V2H, DTXCID60811038, 3-methyl-6-(propan-2-ylidene)cyclohexene, NS00042611, 3-Methyl-6-(1-methylethylidene)-1-cyclohexene #, 3-METHYL-6-(PROPAN-2-YLIDENE)CYCLOHEX-1-ENE, Q24514387, 209-579-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids |
| Deep Smiles | CCCCC=CC)C))C=C6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Prenol lipids |
| Description | P-mentha-2,4(8)-diene is a member of the class of compounds known as menthane monoterpenoids. Menthane monoterpenoids are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. P-mentha-2,4(8)-diene can be found in dill, which makes P-mentha-2,4(8)-diene a potential biomarker for the consumption of this food product. P-mentha-2,4(8)-diene can be found primarily in saliva. |
| Scaffold Graph Node Level | CC1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 168.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyl-6-propan-2-ylidenecyclohexene |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16 |
| Scaffold Graph Node Bond Level | C=C1C=CCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CIPXOBMYVWRNLL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2,4(8)-p-Menthadiene, 3-Isopropylidene-6-methyl-cyclohexene, 3-Methyl-6-(1-methylethylidene)-1-cyclohexene, 3-Methyl-6-(1-methylethylidene)-cyclohexene, 3-Methyl-6-(1-methylethylidene)cyclohexene, Cyclohexene, 3-methyl-6-(1-methylethylidene)-, Isoterpinolene, p-2,4(8)-Menthadiene, p-Mentha-2,4(8)-diene, para-mentha-2,4(8)-diene, cyclohexene, 3-methyl-6-(1- methylethylidene) or isoterpinolene, cyclohexene, 3-methyl-6-(1-methylethylidene), iso-terpinolene, isoterpinolene, p-mentha-2,4(8)-diene, p-mentha-2-4 (8)-diene |
| Esol Class | Soluble |
| Functional Groups | CC=CC(C)=C(C)C |
| Compound Name | Isoterpinolene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 136.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 136.23 |
| Gi Absorption | False |
| 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 | -2.8959756 |
| Inchi | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,9H,5,7H2,1-3H3 |
| Smiles | CC1CCC(=C(C)C)C=C1 |
| 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 Acorus Calamus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9698598 - 2. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Anthriscus Sylvestris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1060176 - 4. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Carum Carvi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1025919 - 6. Outgoing r'ship
FOUND_INto/from Chamaecyparis Obtusa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1685 - 7. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1232609 - 11. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698663 - 12. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698663 - 13. Outgoing r'ship
FOUND_INto/from Cunninghamia Lanceolata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1685 - 14. Outgoing r'ship
FOUND_INto/from Cupressus Macrocarpa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1496857 - 15. Outgoing r'ship
FOUND_INto/from Cupressus Sempervirens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1496857 - 16. Outgoing r'ship
FOUND_INto/from Cymbopogon Martini (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1429327 - 17. Outgoing r'ship
FOUND_INto/from Heracleum Candicans (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1511384 - 18. Outgoing r'ship
FOUND_INto/from Juniperus Communis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1549 - 19. Outgoing r'ship
FOUND_INto/from Juniperus Recurva (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700832 - 20. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895213 - 21. Outgoing r'ship
FOUND_INto/from Leonurus Cardiaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699169 - 22. Outgoing r'ship
FOUND_INto/from Lindera Aggregata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Mentha Rotundifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1185471 - 26. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Nigella Sativa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643331 - 28. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1185471 - 29. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699907 - 30. Outgoing r'ship
FOUND_INto/from Pinus Sylvestris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712159 - 31. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1205958 - 33. Outgoing r'ship
FOUND_INto/from Styrax Benzoin (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1230 - 34. Outgoing r'ship
FOUND_INto/from Styrax Tonkinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1230 - 35. Outgoing r'ship
FOUND_INto/from Syzygium Cumini (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1232608 - 36. Outgoing r'ship
FOUND_INto/from Zingiber Montanum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060214