2-Methylidene-5-(prop-1-en-2-yl)cyclohexan-1-ol
PubChem CID: 527427
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| Compound Synonyms | (2S,4R)-p-Mentha-1(7),8-dien-2-ol, 2-methylidene-5-(prop-1-en-2-yl)cyclohexan-1-ol, 35907-10-9, DTXSID80869379, 2-methylidene-5-prop-1-en-2-ylcyclohexan-1-ol, (Z)-isocarveol, 22626-43-3, SCHEMBL1276730, p-mentha-1(7),8-dien-2-ol, DTXCID90213021, CHEBI:171972, RIA65562, 5-Isopropenyl-2-methylenecyclohexanol, (+)-trans-p-Mentha-1(7),8-dien-2-ol, Cyclohexanol, 2-methylene-5-(1-methylethenyl)-, 2-Methylene-5-(prop-1-en-2-yl)cyclohexan-1-ol, 991-185-5 |
|---|---|
| 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 | CC1CCCCC1 |
| Np Classifier Class | Germacrane sesquiterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | CC=C)CCCC=C)CC6)O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Description | (2s,4r)-p-mentha-1(7),8-dien-2-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 (2s,4r)-p-mentha-1(7),8-dien-2-ol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). (2s,4r)-p-mentha-1(7),8-dien-2-ol can be found in herbs and spices, which makes (2s,4r)-p-mentha-1(7),8-dien-2-ol a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | CC1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 181.0 |
| 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-methylidene-5-prop-1-en-2-ylcyclohexan-1-ol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | C=C1CCCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PNVTXOFNJFHXOK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -4.176 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.777 |
| Synonyms | 2-Methylene-5-(1-methylethenyl)cyclohexanol, 9CI, 5-Isopropenyl-2-methylenecyclohexanol, p-Mentha-1(7),8-dien-2-ol, (+)-trans-P-Mentha-1(7),8-dien-2-ol, p-mentha-1(7),8-dien-2-ol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | 2-Methylidene-5-(prop-1-en-2-yl)cyclohexan-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 | -2.1668694 |
| Inchi | InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h9-11H,1,3-6H2,2H3 |
| Smiles | CC(=C)C1CCC(=C)C(C1)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Menthane monoterpenoids |
| Np Classifier Superclass | Sesquiterpenoids, Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3385 - 3. Outgoing r'ship
FOUND_INto/from Carum Carvi (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Eucalyptus Camaldulensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712194 - 7. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698489 - 8. Outgoing r'ship
FOUND_INto/from Eucalyptus Robusta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699668 - 9. Outgoing r'ship
FOUND_INto/from Eucalyptus Sideroxylon (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699668 - 10. Outgoing r'ship
FOUND_INto/from Eucalyptus Tereticornis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699668 - 11. Outgoing r'ship
FOUND_INto/from Eucalyptus Viminalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699668 - 12. Outgoing r'ship
FOUND_INto/from Hyssopus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698459 - 13. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all