Methyl 9-oxononanoate
PubChem CID: 74732
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| Compound Synonyms | Methyl 9-oxononanoate, 1931-63-1, 9-OXO-NONANOIC ACID METHYL ESTER, Nonanoic acid, 9-oxo-,methyl ester, Methyl 8-formyloctanoate, NONANOIC ACID, 9-OXO-, METHYL ESTER, Azelaaldehydic acid, methyl ester, Methyl azelaaldehydate, 9-Oxononanoic acid methyl ester, Methyl 9-Oxononanoate (90%), Methyl 9-Oxononanoate (90per cent), Methyl9-oxononanoate, methyl 9-oxononanate, 8-carbomethoxyoctanal, Methyl azelaaldehydrate, AI3-25458, SCHEMBL436881, Azelaaldehydic Acid Methyl Ester, 8-METHOXYCARBONYL OCTANAL, DTXSID00172913, CHEBI:177721, BAA93163, NSC53771, MFCD09031979, NSC 53771, NSC-53771, AKOS005167179, s10595, DB-352139, NS00096129, Q63409104 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty aldehydes, Oxo fatty acids |
| Deep Smiles | O=CCCCCCCCC=O)OC |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 143.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 9-oxononanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O3 |
| Inchi Key | JMLYDLZRFNYHHO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | methyl-9-oxo-nonanoate |
| Esol Class | Very soluble |
| Functional Groups | CC=O, COC(C)=O |
| Compound Name | Methyl 9-oxononanoate |
| Exact Mass | 186.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 186.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H18O3/c1-13-10(12)8-6-4-2-3-5-7-9-11/h9H,2-8H2,1H3 |
| Smiles | COC(=O)CCCCCCCC=O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates, Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Premna Serratifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700905