9-Oxononanoic acid
PubChem CID: 75704
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| Compound Synonyms | 9-Oxononanoic acid, 2553-17-5, 9-Ketononanoic acid, 9-oxo-nonanoic acid, Nonanoic acid, 9-oxo-, YH3Q8RSX3Z, MFCD05864080, 9-OxononanoicAcid, Azelaaldehydic Acid, Azelaic Semialdehyde, Nonanal-9-oic Acid, ?-Oxononanoic Acid, , 8-formyloctanoic acid, UNII-YH3Q8RSX3Z, AZELAALDEHYDIC ACID, NONANAL-9-OIC ACID, SCHEMBL1603841, .OMEGA.-OXONONANOIC ACID, CHEBI:78700, DTXSID30180228, WLGDDELKYAWBBL-UHFFFAOYSA-N, FA 9:1+1O, LMFA01060160, AKOS006239261, HY-W612338, AC-33586, BS-16263, PD131330, SY253223, DB-220110, CS-0696357, NS00126346, C74321, EN300-220107, Q27147919 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 132.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-oxononanoic acid |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Is Pains | False |
| Molecular Formula | C9H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WLGDDELKYAWBBL-UHFFFAOYSA-N |
| Fcsp3 | 0.7777777777777778 |
| Rotatable Bond Count | 8.0 |
| Compound Name | 9-Oxononanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 172.11 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 172.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 172.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4318887999999999 |
| Inchi | InChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h8H,1-7H2,(H,11,12) |
| Smiles | C(CCCC=O)CCCC(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynomorium Songaricum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Patrinia Scabiosifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Patrinia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients