Ethyl-2-nonynoate
PubChem CID: 61451
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Ethyl 2-nonynoate, Ethyl non-2-ynoate, 10031-92-2, Ethyl-2-nonynoate, 2-Nonynoic acid, ethyl ester, Ethyl nonynoate, Ethyl octyne carbonate, Ethyl octynecarboxylate, FEMA No. 2448, 2-Nonynoic Acid Ethyl Ester, EINECS 233-098-0, Ethyl octinecarbonate, NSC 190985, AI3-35818, 853DED009T, NSC-190985, ETHYL OCTYNECARBONATE, DTXSID5064918, BFZNMUGAZYAMTG-UHFFFAOYSA-, ETHYL-2-NONYNOATE [FHFI], Nonynoic acid, ethyl ester, 2-ethyl octine carbonate, UNII-853DED009T, MFCD00036553, ethyl n-non-2-ynoate, 2-Nonynoic acid,ethylester, SCHEMBL1101207, DTXCID6032518, FEMA 2448, CHEBI:185864, LMFA07010879, NSC190985, 2- NONYNOIC ACID ETHYL ESTER, AKOS015837610, CS-0439650, N0596, NS00021425, D91743, Q27269581, 233-098-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCCCCCC#CC=O)OCC |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring ingredient |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 195.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl non-2-ynoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H18O2 |
| Inchi Key | BFZNMUGAZYAMTG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 2-Nonynoic acid, ethyl ester, Carbonic acid, ethyl octynyl ester, Ethyl 2-nonynoate, Ethyl non-2-ynoate, Ethyl nonynoate, Ethyl octinecarbonate, Ethyl octyne carbonate, Ethyl-2-nonynoate, FEMA 2448, Ethyl octynecarboxylic acid, ethyl 2-nonynoate |
| Esol Class | Soluble |
| Functional Groups | CC#CC(=O)OC |
| Compound Name | Ethyl-2-nonynoate |
| Kingdom | Organic compounds |
| Exact Mass | 182.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 182.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H18O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-8H2,1-2H3 |
| Smiles | CCCCCCC#CC(=O)OCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Persica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699162