Nonanedioate
PubChem CID: 3801344
Connections displayed (default: 10).
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| Compound Synonyms | nonanedioate, azelaate(2-), azelaate, nonanedioate(2-), 8-carboxylatooctanoate, 1,8-nonanedioic acid, 9-oxido-9-oxononanoate, CHEBI:78208, A805183, Q27147681 |
|---|---|
| Topological Polar Surface Area | 80.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 136.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | nonanedioate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C9H14O4-2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BDJRBEYXGGNYIS-UHFFFAOYSA-L |
| Fcsp3 | 0.7777777777777778 |
| Logs | -1.49 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.609 |
| Compound Name | Nonanedioate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 186.089 |
| Formal Charge | -2.0 |
| Monoisotopic Mass | 186.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 186.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2699833999999997 |
| Inchi | InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)/p-2 |
| Smiles | C(CCCC(=O)[O-])CCCC(=O)[O-] |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Hibiscus Syriacus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lagerstroemia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Oplopanax Elatus (Plant) Rel Props:Source_db:cmaup_ingredients