methyl (3E,6E)-nona-3,6-dienoate
PubChem CID: 14690978
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| Compound Synonyms | SCHEMBL820777 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 169.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (3E,6E)-nona-3,6-dienoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Is Pains | False |
| Molecular Formula | C10H16O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AFDCTCVLKPRZTR-AOSYACOCSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 6.0 |
| Compound Name | methyl (3E,6E)-nona-3,6-dienoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 168.115 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 168.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 168.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.0368632 |
| Inchi | InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h4-5,7-8H,3,6,9H2,1-2H3/b5-4+,8-7+ |
| Smiles | CC/C=C/C/C=C/CC(=O)OC |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Typha Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients