2,6-Dimethyl-2,6-octadiene-1,8-diol, (2E,6E)-
PubChem CID: 5363397
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 26488-97-1, (6E)-8-hydroxygeraniol, 8-hydroxygeraniol, 10-hydroxygeraniol, (2E,6E)-2,6-dimethylocta-2,6-diene-1,8-diol, TRANS,TRANS-2,6-DIMETHYL-2,6-OCTADIENE-1,8-DIOL), (E)-8-hydroxygeraniol, UNII-6WX29M860A, 6WX29M860A, trans,trans-2,6-Dimethyl-2,6-octadiene-1,8-diol, 2,6-Dimethyl-2,6-octadiene-1,8-diol, (2E,6E)-, 2,6-Octadiene-1,8-diol, 2,6-dimethyl-, (E,E)-, (E,E)-2,6-DIMETHYL-2,6-OCTADIENE-1,8-DIOL, (E,E)-2,6-DIMETHYLOCTA-2,6-DIENE-1,8-DIOL, (2E,6E)-2,6-Dimethyl-2,6-octadiene-1,8-diol, 2,6-Octadiene-1,8-diol, 2,6-dimethyl-, (2E,6E)-, SCHEMBL900303, SCHEMBL900304, CHEBI:64235, PREUOUJFXMCMSJ-TXFIJWAUSA-N, AKOS040824553, C17621, (2E,6E)-2,6-Dimethyl-2,6-octadiene-1,8-diol #, Q20707312 |
|---|---|
| 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/CC/C=C/CO))C)))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Prenol lipids |
| Description | (6e)-8-hydroxygeraniol, also known as trans,trans-2,6-dimethyl-2,6-octadiene-1,8-diol, is a member of the class of compounds known as acyclic monoterpenoids. Acyclic monoterpenoids are monoterpenes that do not contain a cycle (6e)-8-hydroxygeraniol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). (6e)-8-hydroxygeraniol can be found in a number of food items such as spelt, barley, italian sweet red pepper, and european plum, which makes (6e)-8-hydroxygeraniol a potential biomarker for the consumption of these food products. |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 169.0 |
| 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,6E)-2,6-dimethylocta-2,6-diene-1,8-diol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PREUOUJFXMCMSJ-TXFIJWAUSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6 |
| Logs | -2.13 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.565 |
| Synonyms | (e)-8-Hydroxygeraniol, 8-Hydroxygeraniol, trans,trans-2,6-Dimethyl-2,6-octadiene-1,8-diol, 10-Hydroxygeraniol, 10-hydroxygeraniol, 2,6-dimethyl-trans,trans-octa-2,6-dien-1,8-diol, 8-hydroxygeraniol |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CO |
| Compound Name | 2,6-Dimethyl-2,6-octadiene-1,8-diol, (2E,6E)- |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.0208624 |
| Inchi | InChI=1S/C10H18O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,11-12H,3-4,7-8H2,1-2H3/b9-6+,10-5+ |
| Smiles | C/C(=C\CO)/CC/C=C(\C)/CO |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Acyclic monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11052739 - 2. Outgoing r'ship
FOUND_INto/from Anethum Sowa (Plant) Rel Props:Reference:ISBN:9788171360536 - 3. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 4. Outgoing r'ship
FOUND_INto/from Cistanche Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cistanche Tubulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279