(3Z)-3,7-Dimethyl-3,6-octadien-1-ol
PubChem CID: 5362876
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| Compound Synonyms | Isogeraniol, (3Z)-3,7-dimethylocta-3,6-dien-1-ol, (Z)-iso-Geraniol, 5944-20-7, (3Z)-3,7-Dimethyl-3,6-octadien-1-ol, cis-Isogeraniol, 3,7-Dimethyl-3Z,6-octadien-1-ol, 3,6-Octadien-1-ol, 3,7-dimethyl-, (Z)-, (3Z)-isogeraniol, SCHEMBL1300875, CHEBI:144706, DTHIOPUFUOMHAY-POHAHGRESA-N, DTXSID201017517, LMFA05000127, NS00114040, Q67879956 |
|---|---|
| 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 | OCC/C=CCC=CC)C)))))/C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 150.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3Z)-3,7-dimethylocta-3,6-dien-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O |
| Prediction Swissadme | 1.0 |
| Inchi Key | DTHIOPUFUOMHAY-POHAHGRESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -2.791 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.294 |
| Synonyms | isogeraniol |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CC=C(C)C, CO |
| Compound Name | (3Z)-3,7-Dimethyl-3,6-octadien-1-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 | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.4664686 |
| Inchi | InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5-6,11H,4,7-8H2,1-3H3/b10-6- |
| Smiles | CC(=CC/C=C(/C)\CCO)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Gliricidia Sepium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1008231 - 2. Outgoing r'ship
FOUND_INto/from Hyssopus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1442753 - 3. Outgoing r'ship
FOUND_INto/from Lippia Alba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701112 - 4. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1442753 - 6. Outgoing r'ship
FOUND_INto/from Phlomoides Umbrosa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.764184 - 7. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.809322 - 10. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all