2,6-Dimethyl-3,7-octadiene-2,6-diol
PubChem CID: 5352451
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| Compound Synonyms | 2,6-Dimethyl-3,7-octadiene-2,6-diol, 51276-34-7, (3E)-2,6-dimethylocta-3,7-diene-2,6-diol, 2,6-Dimethylocta-3,7-diene-2,6-diol, 3,7-Octadiene-2,6-diol, 2,6-dimethyl-, 1,5-Octadiene-3,7-diol, 3,7-dimethyl-, 2,6-dimethyl-3,7-octadien-2,6-diol, 3,7-Dimethyloct-1,5-dien-3,7-diol, 2,6-Dimethylocta-3,7-dien-2,6-diol, 3,7-Dimethyl-1,5-octadien-3,7-diol, 3,7-dimethyl-1,5-octadiene-3,7-diol, 3,7-dimethylocta-1,5-diene-3,7-diol, 1,5-Octadien-3,7-diol, 3,7-dimethyl, 13741-21-4, (3E)-2,6-Dimethyl-3,7-octadiene-2,6-diol, trans-3,7-Dimethylocta-1,5-diene-3,7-diol, SCHEMBL942493, CHEMBL4859666, (E)-3,7-Dimethylocta-1,5-diene-3,7-diol, trans-3,7-Dimethyl-1,5-octadien-3,7-diol, CHEBI:180224, QEOHJVNDENHRCH-VOTSOKGWSA-N, AKOS022184702, FS-9948, (3S),7-Dimethylocta-1,5-dien-3,7-diol, (E)-2,6-Dimethyl-3,7-octadien-2,6-diol, trans-3,7-Dimethyl-1,5-octadiene-3,7-diol, (3E)-2,6-dimethyl-octa-3,7-diene-2,6-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 | C=CCC/C=C/CO)C)C)))))O)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Detected in many fruits and aromatic oils and in wines. 2,6-Dimethyl-3,7-octadiene-2,6-diol is found in many foods, some of which are herbs and spices, papaya, fruits, and alcoholic beverages. |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 182.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-2,6-dimethylocta-3,7-diene-2,6-diol |
| Prediction Hob | 1.0 |
| Class | Alcohols and polyols |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.1 |
| Superclass | Organooxygen compounds |
| Subclass | Tertiary alcohols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QEOHJVNDENHRCH-VOTSOKGWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -1.019 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.174 |
| Synonyms | (3E)-2,6-Dimethyl-3,7-octadiene-2,6-diol, (E)-2,6-Dimethyl-3,7-octadien-2,6-diol, 1,5-Octadien-3,7-diol, 3,7-dimethyl, 1,5-Octadiene-3,7-diol, 3,7-dimethyl-, 2,6-dimethyl-3,7-octadien-2,6-diol, 2,6-Dimethylocta-3,7-dien-2,6-diol, 2,6-dimethylocta-3,7-diene-2,6-diol, 3,7-dimethyl-1,5-octadien-3,7-diol, 3,7-Dimethyl-1,5-octadiene-3,7-diol, 3,7-dimethyloct-1,5-dien-3,7-diol, 3,7-dimethylocta-1,5-diene-3,7-diol, 3,7-octadiene-2,6-diol, 2,6-dimethyl-, trans-3,7-dimethyl-1,5-octadiene-3,7-diol, (e)-2,6-Dimethyl-3,7-octadien-2,6-diol, 2,6-Dimethyl-3,7-octadien-2,6-diol, 2,6-Dimethylocta-3,7-diene-2,6-diol, 3,7-Dimethyl-1,5-octadien-3,7-diol, 3,7-Dimethyloct-1,5-dien-3,7-diol, 3,7-Dimethylocta-1,5-diene-3,7-diol, trans-3,7-Dimethyl-1,5-octadiene-3,7-diol, 3,7-dimethyl-1,5-octadiene-3,7-diol |
| Substituent Name | Tertiary alcohol, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C, C=CC, CO |
| Compound Name | 2,6-Dimethyl-3,7-octadiene-2,6-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 | -1.3182623999999998 |
| Inchi | InChI=1S/C10H18O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5-7,11-12H,1,8H2,2-4H3/b7-6+ |
| Smiles | CC(C)(/C=C/CC(C)(C=C)O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Tertiary alcohols |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Camphora (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 3. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698190 - 4. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Thymus Quinquecostatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all