3,7-Dimethylocta-2,6-dienyl formate
PubChem CID: 7779
Connections displayed (default: 10).
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| Compound Synonyms | 3,7-dimethylocta-2,6-dienyl formate, DTXSID5047615, 61759-63-5, (E)-geranyl formate, Formic acid Geranyl ester, DTXCID3027615, (E)-3,7-dimethylocta-2,6-dienyl formate, Geranyl formate 55-65%, Neryl Formate 30-40% |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 198.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-dimethylocta-2,6-dienyl formate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C11H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FQMZVFJYMPNUCT-UHFFFAOYSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.061 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.155 |
| Compound Name | 3,7-Dimethylocta-2,6-dienyl formate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 182.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 182.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1885306 |
| Inchi | InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3 |
| Smiles | CC(=CCCC(=CCOC=O)C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Victorialis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Blepharis Sindica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fragaria Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Frullania Brittoniae (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Latua Pubiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lobelia St (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Pinus Densiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Remijia Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Rhododendron Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Rudbeckia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Saracha Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Emodi (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Solanum Toxicarum (Plant) Rel Props:Source_db:cmaup_ingredients