2,6-Dimethylocta-3,7-diene-2,6-diol
PubChem CID: 527050
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2,6-Dimethylocta-3,7-diene-2,6-diol, 13741-21-4, trans-3,7-Dimethylocta-1,5-diene-3,7-diol, (E)-3,7-Dimethylocta-1,5-diene-3,7-diol, trans-3,7-Dimethyl-1,5-octadien-3,7-diol, DTXSID901294708 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 12.0 |
| Description | (+)-(3s)-3,7-dimethyl-1,5-octadiene-3,7-diol is a member of the class of compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ) (+)-(3s)-3,7-dimethyl-1,5-octadiene-3,7-diol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). (+)-(3s)-3,7-dimethyl-1,5-octadiene-3,7-diol can be found in tea, which makes (+)-(3s)-3,7-dimethyl-1,5-octadiene-3,7-diol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 182.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6-dimethylocta-3,7-diene-2,6-diol |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Xlogp | 1.1 |
| Superclass | Organic oxygen compounds |
| Subclass | Alcohols and polyols |
| Molecular Formula | C10H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QEOHJVNDENHRCH-UHFFFAOYSA-N |
| Fcsp3 | 0.6 |
| Logs | -0.593 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.196 |
| Compound Name | 2,6-Dimethylocta-3,7-diene-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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| 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 |
| Smiles | CC(C)(C=CCC(C)(C=C)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Tertiary alcohols |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Thymus Quinquecostatus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients