Geranyl vinyl ether
PubChem CID: 5365842
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| Compound Synonyms | Geranyl vinyl ether, SCHEMBL4610325, YBKJFYRRNMFOPP-FMIVXFBMSA-N, (2E)-3,7-Dimethyl-1-(vinyloxy)-2,6-octadiene # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | C=COC/C=C/CCC=CC)C)))))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 195.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E)-1-ethenoxy-3,7-dimethylocta-2,6-diene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O |
| Prediction Swissadme | 0.0 |
| Inchi Key | YBKJFYRRNMFOPP-FMIVXFBMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -4.314 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.902 |
| Synonyms | geranyl vinyl ether |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, C=COC, CC=C(C)C |
| Compound Name | Geranyl vinyl ether |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 180.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 180.29 |
| 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 | -3.6110042 |
| Inchi | InChI=1S/C12H20O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h5,7,9H,1,6,8,10H2,2-4H3/b12-9+ |
| Smiles | CC(=CCC/C(=C/COC=C)/C)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 Citrus Limon (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1588172 - 2. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Elettaria Cardamomum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Rhodiola Crenulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all