Ethyl geranate
PubChem CID: 5317247
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| Compound Synonyms | Ethyl geranate, 32659-21-5, Ethyl (E)-3,7-dimethylocta-2,6-dienoate, 2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester, (E)-, (E)-3,7-Dimethyl-2,6-octadienoic acid, ethyl ester, 2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester, (2E)-, 2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester, ethyl (2E)-3,7-dimethylocta-2,6-dienoate, E-Ethyl geranate, EINECS 235-948-6, EINECS 251-144-8, ethyl (e)-geranate, AI3-25079, SCHEMBL756806, DTXSID50885541, AKOS006281159, DB-254633, Ethyl (2E)-3,7-dimethyl-2,6-octadienoate, NS00012396, (E)-ETHYL 3,7-DIMETHYL-2,6-OCTADIENOATE, (2E)-3,7-dimethyl-octa-2,6-dienoic acid ethyl ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | CCOC=O)/C=C/CCC=CC)C)))))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 233.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl (2E)-3,7-dimethylocta-2,6-dienoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZPKNTCZTABQJPS-PKNBQFBNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5833333333333334 |
| Logs | -3.225 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.899 |
| Synonyms | ethyl geranate |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC(=O)/C=C(/C)C |
| Compound Name | Ethyl geranate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 196.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 196.29 |
| 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 | -3.048698 |
| Inchi | InChI=1S/C12H20O2/c1-5-14-12(13)9-11(4)8-6-7-10(2)3/h7,9H,5-6,8H2,1-4H3/b11-9+ |
| Smiles | CCOC(=O)/C=C(\C)/CCC=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 Acacia Arabica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ampelopsis Glandulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bombax Ceiba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Castanea Mollissima (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cymbopogon Distans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644029 - 7. Outgoing r'ship
FOUND_INto/from Rhodiola Crenulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Rhus Coriaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Styrax Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1731 - 10. Outgoing r'ship
FOUND_INto/from Tagetes Erecta (Plant) Rel Props:Source_db:npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all