(2E)-2,6-dimethylocta-2,7-diene-1,6-diol
PubChem CID: 5280678
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| Compound Synonyms | 8-Hydroxylinalool, 64142-78-5, (2E)-2,6-dimethylocta-2,7-diene-1,6-diol, (6E)-8-hydroxylinalool, (E)-3,7-Dimethylocta-1,6-diene-3,8-diol, 2,7-Octadiene-1,6-diol,2,6-dimethyl-, 2,6-dimethylocta-2,7-diene-1,6-diol, 2,6-dimethyl-2E,7-octadiene-1,6-diol, 2,7-Octadiene-1,6-diol, 2,6-dimethyl-, (E)-, 10-Hydroxylinalool, (E)-8-hydroxylinalool, E-8-Hydroxylinalol, 2,7-Octadiene-1,6-diol, 2,6-dimethyl-, (E)-2,6-dimethylocta-2,7-diene-1,6-diol, C04433, SCHEMBL3499478, CHEBI:15662, NSMIMJYEKVSYMT-RMKNXTFCSA-N, LMFA05000099, BS-1089, 2,6-dimethylocta-3,7-diene-1,6-diol, (E)-3,7-dimethylocta-1,6-dien-3,8-diol, 2,6-dimethyl-2(E),7-octadiene-1,6-diol, (E)-2,6-Dimethyl-2,7-octadien-1,6-diol, (E)-2,6-dimethyl-2,7-octadiene-1,6-diol, (2E)-2,6-Dimethyl-2,7-octadiene-1,6-diol, (E)-2,6-Dimethyl-octa-2,7-dien-1,6-diol, (E)-2,6-Dimethyl-octa-2.7-dien-1,6-diol, E86622, (2E)-2,6-Dimethyl-2,7-octadiene-1,6-diol #, Q27098174, trans-8-hydroxylinalool (trans-3,7-dimethyl-1,6-octadiene-3,8-diol) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | OC/C=C/CCCC=C))O)C)))))/C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Prenol lipids |
| Description | 2,6-dimethylocta-3,7-diene-1,6-diol, also known as (6e)-8-hydroxylinalool, is a member of the class of compounds known as acyclic monoterpenoids. Acyclic monoterpenoids are monoterpenes that do not contain a cycle. Thus, 2,6-dimethylocta-3,7-diene-1,6-diol is considered to be a fatty alcohol lipid molecule. 2,6-dimethylocta-3,7-diene-1,6-diol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 2,6-dimethylocta-3,7-diene-1,6-diol can be found in ginger, which makes 2,6-dimethylocta-3,7-diene-1,6-diol a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 173.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E)-2,6-dimethylocta-2,7-diene-1,6-diol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NSMIMJYEKVSYMT-RMKNXTFCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -1.393 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.274 |
| Synonyms | (6E)-8-Hydroxylinalool, (e)-3,7-Dimethylocta-1,6-diene-3,8-diol, 2,6-dimethyl-octa-trans-2,7-diene-1,6-diol, 8-hydroxylinalool |
| Esol Class | Very soluble |
| Functional Groups | C/C=C(/C)C, C=CC, CO |
| Compound Name | (2E)-2,6-dimethylocta-2,7-diene-1,6-diol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 170.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 170.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.6491623999999998 |
| Inchi | InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+ |
| Smiles | C/C(=C\CCC(C)(C=C)O)/CO |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Acyclic monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Cymbopogon Martini (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1341344 - 8. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Osmanthus Fragrans (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1114532 - 10. Outgoing r'ship
FOUND_INto/from Rhodiola Crenulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:fooddb_chem_all