Methyl-3,7-dimethyl-2,6-octadienoate
PubChem CID: 70917
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| Compound Synonyms | methyl-3,7-dimethyl-2,6-octadienoate, METHYL 3,7-DIMETHYLOCTA-2,6-DIENOATE, (E)-methyl geranate, SCHEMBL115233, CHEMBL3184963, (E)-methyl 3,7-dimethylocta-2,6-dienoate |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Description | Flavouring compound [Flavornet] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 220.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3,7-dimethylocta-2,6-dienoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C11H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ACOBBFVLNKYODD-UHFFFAOYSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -2.798 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.44 |
| Compound Name | Methyl-3,7-dimethyl-2,6-octadienoate |
| 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 | -2.7946305999999996 |
| Inchi | InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3 |
| Smiles | CC(=CCCC(=CC(=O)OC)C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all