Non-1-yn-5-en-9-aldehyde, 4-carbethoxy-
PubChem CID: 5368199
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| Compound Synonyms | Non-1-yn-5-en-9-aldehyde, 4-carbethoxy-, VIYRDRUEXDYGIG-RMKNXTFCSA-N, Non-1-yn-5-en-9-aldehyde, 4-ethoxycarbonyl-, Ethyl (3E)-7-oxo-2-(2-propynyl)-3-heptenoate # |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl (E)-7-oxo-2-prop-2-ynylhept-3-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C12H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VIYRDRUEXDYGIG-RMKNXTFCSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.773 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.94 |
| Compound Name | Non-1-yn-5-en-9-aldehyde, 4-carbethoxy- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 208.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 208.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.4851933999999996 |
| Inchi | InChI=1S/C12H16O3/c1-3-8-11(12(14)15-4-2)9-6-5-7-10-13/h1,6,9-11H,4-5,7-8H2,2H3/b9-6+ |
| Smiles | CCOC(=O)C(CC#C)/C=C/CCC=O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients