2,6-Dimethyl-7-octene-2,3,6-triol
PubChem CID: 15241411
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| Compound Synonyms | 2,6-Dimethyl-7-octene-2,3,6-triol, 73815-21-1, 2,6-Dimethyloct-7-ene-2,3,6-triol, 3,7-Dimethyloct-1-ene-3,6,7-triol, SCHEMBL26624407, DTXSID60570395, CHEBI:171754, CNYFGLAROLNGDG-UHFFFAOYSA-N, HY-N1680, LMFA05000610, AKOS022184814, 3,7-Dimethyloct-1-en-3,6,7-triol, FS-9003, DA-49280, CS-0017342 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | C=CCCCCCO)C)C))O))))O)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Fatty acyls |
| Description | Constituent of Vitis vinifera (wine grape). 2,6-Dimethyl-7-octene-2,3,6-triol is found in alcoholic beverages, fruits, and common grape. |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 177.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6-dimethyloct-7-ene-2,3,6-triol |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O3 |
| Inchi Key | CNYFGLAROLNGDG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 2,6-dimethyl-7-octene-2,3,6-triol, 2,6-dimethyl-oct-7-ene-2,3,6-triol, 2,6-dimethyl-octa-7-ene-2,3,6-triol |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CO |
| Compound Name | 2,6-Dimethyl-7-octene-2,3,6-triol |
| Kingdom | Organic compounds |
| Exact Mass | 188.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 188.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 188.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H20O3/c1-5-10(4,13)7-6-8(11)9(2,3)12/h5,8,11-13H,1,6-7H2,2-4H3 |
| Smiles | CC(C)(C(CCC(C)(C=C)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty alcohols |
| 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 Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all