trans-1-Methyl-4-(1-methylvinyl)cyclohex-2-en-1-ol
PubChem CID: 155626
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| Compound Synonyms | P-Mentha-2,8-dien-1-ol, 22771-44-4, 1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol, trans-1-Methyl-4-(1-methylvinyl)cyclohex-2-en-1-ol, 1-METHYL-4-PROP-1-EN-2-YL-CYCLOHEX-2-EN-1-OL, 2-Cyclohexen-1-ol,1-methyl-4-(1-methylethenyl)-, 7212-40-0, 1-METHYL-4-(PROP-1-EN-2-YL)CYCLOHEX-2-EN-1-OL, 1-Methyl-4-(prop-1-en-2-yl)cyclohex-2-enol, (4R)-1-methyl-4-(1-methylvinyl)-cyclohex-2-ene-1-ol, 4-Isopropenyl-1-methyl-2-cyclohexen-1-ol, CCRIS 7106, trans-p-2,8-Menthadien-1-ol, 2,8-p-Menthadien-1-ol, cis-p-Mentha-2,8-dien-1-ol, UNII-938K901E1T, 2-CYCLOHEXEN-1-OL, 1-METHYL-4-(1-METHYLETHENYL)-, (1R,4S)-REL-, 2,8-p-Menthadien-1-ol, (+)-, cis-p-Menth-2,8-dienol, SCHEMBL310153, p-Menth-trans-2,8-dien-1-ol, DTXSID20864020, (-)-p-mentha-2,8-dien-1-ol, AKOS032947844, TRANS-MENTHA-2,8-DIEN-1-OL, 938K901E1T, SB39121, DA-27024, SY104497, NS00123483, (1S,4R)-1-Methyl-4-(1-propen-2-yl)-2-cyclohexenol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | CC=C)CCCCC=C6))C)O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Description | P-mentha-2,8-dien-1-ol 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-2,8-dien-1-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). P-mentha-2,8-dien-1-ol can be found in a number of food items such as caraway, pepper (spice), lemon, and wild celery, which makes P-mentha-2,8-dien-1-ol a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 193.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MKPMHJQMNACGDI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -1.736 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.631 |
| Synonyms | 2.8-p-mentha-dien-1-ol, p-mentha-2,8-dien-1-ol, p‐mentha‐2,8‐dienol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=CC, CO |
| Compound Name | trans-1-Methyl-4-(1-methylvinyl)cyclohex-2-en-1-ol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.2298694 |
| Inchi | InChI=1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3 |
| Smiles | CC(=C)C1CCC(C=C1)(C)O |
| Nring | 1.0 |
| 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 Adenosma Indianum (Plant) Rel Props:Reference:https://doi.org/10.1155/2013/545760 - 2. Outgoing r'ship
FOUND_INto/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554246 - 6. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1417060 - 16. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all - 19. Outgoing r'ship
FOUND_INto/from Pelargonium Reniforme (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199805/06)13:3<209::aid-ffj731>3.0.co;2-u - 20. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Reference:ISBN:9788172363093