2,6-Dimethylocta-1,7-diene-3,6-diol
PubChem CID: 548927
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| Compound Synonyms | 1,7-Octadiene-3,6-diol, 2,6-dimethyl-, 2,6-Dimethyl-1,7-octadiene-3,6-diol, 3,7-Dimethylocta-1,7-diene-3,6-diol, 2,6-dimethylocta-1,7-diene-3,6-diol, 51276-33-6, 2,6-Dimethylocta-1,7-dien-3,6-diol, SCHEMBL942435, DTXSID10338402, HZHJGFRDKJPQPV-UHFFFAOYSA-N, 2,6-Dimethyl-1,7-octadien-3,6-diol, 3,7-Dimethyl-1,7-octadien-3,6-diol, 3,7-dimethylocta-1,7-dien-3,6-diol, 3,7-dimethyl-1,7-octadiene-3,6-diol, 2,6-Dimethyl-octa-1,7-dien-3,6-diol, 3,7-Dimethyl-octa-1,7-dien-3,6-diol, 2,6-Dimethyl-1,7-octadiene-3,6-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=CCCCCC=C)C))O))))O)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Description | 3,7-dimethyl-octa-1,7-dien-3,6-diol is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. 3,7-dimethyl-octa-1,7-dien-3,6-diol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 3,7-dimethyl-octa-1,7-dien-3,6-diol can be found in common grape, which makes 3,7-dimethyl-octa-1,7-dien-3,6-diol a potential biomarker for the consumption of this food product. 3,7-dimethyl-octa-1,7-dien-3,6-diol may be a unique S.cerevisiae (yeast) metabolite. |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 175.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6-dimethylocta-1,7-diene-3,6-diol |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HZHJGFRDKJPQPV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -0.859 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.112 |
| Synonyms | 1,7-Octadiene-3,6-diol, 2,6-dimethyl-, 2,6-dimethyl-1,7-octadien-3,6-diol, 2,6-Dimethyl-1,7-octadiene-3,6-diol, 2,6-Dimethyl-octa-1,7-dien-3,6-diol, 2,6-dimethylocta-1,7-dien-3,6-diol, 3,7-Dimethyl-1,7-octadien-3,6-diol, 3,7-dimethyl-1,7-octadiene-3,6-diol, 3,7-dimethylocta-1,7-dien-3,6-diol, 3,7-dimethylocta-1,7-diene-3,6-diol, 2,6-dimethyl-1,7-octadiene-3,6-diol |
| Esol Class | Very soluble |
| Functional Groups | C=C(C)C, C=CC, CO |
| Compound Name | 2,6-Dimethylocta-1,7-diene-3,6-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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.6617624000000002 |
| Inchi | InChI=1S/C10H18O2/c1-5-10(4,12)7-6-9(11)8(2)3/h5,9,11-12H,1-2,6-7H2,3-4H3 |
| Smiles | CC(=C)C(CCC(C)(C=C)O)O |
| Nring | 0.0 |
| 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 Anacardium Occidentale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699407 - 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 Musa Paradisiaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712071 - 4. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all