3,7-Dimethyl-1,7-octadien-3-ol
PubChem CID: 69016
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| Compound Synonyms | 3,7-Dimethyl-1,7-octadien-3-ol, 598-07-2, 3,7-dimethylocta-1,7-dien-3-ol, .alpha.-Linalool, 1,7-Octadien-3-ol, 3,7-dimethyl-, EINECS 209-915-1, SCHEMBL11133217, DTXSID20975206, AKOS025295517, 3,7-Dimethyl-1,7-octadien-3-ol #, NS00043315 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | C=CCCCCC=C)C)))))O)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 149.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-dimethylocta-1,7-dien-3-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O |
| Prediction Swissadme | 1.0 |
| Inchi Key | GYJHTGZQPKPEOT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -2.018 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.406 |
| Synonyms | 3,7-dimethyl-octa-1,7-dien-6-one, alpha-linalool |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=CC, CO |
| Compound Name | 3,7-Dimethyl-1,7-octadien-3-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 154.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 154.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.2618686 |
| Inchi | InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,11H,1-2,6-8H2,3-4H3 |
| Smiles | CC(=C)CCCC(C)(C=C)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Magnolia Biondii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Magnolia Denudata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Magnolia Kobus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Magnolia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Magnolia Sprengeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Osmanthus Fragrans (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15689028 - 9. Outgoing r'ship
FOUND_INto/from Tagetes Minuta (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 10. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all