2-Nonenoic acid, methyl ester
PubChem CID: 5357388
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| Compound Synonyms | Methyl (Z)-2-nonenoate, Neofolione, Methyl 2-nonenoate, (2Z)-, 57Q0AER45Q, Methyl nonylenate, 2-Nonenoic acid, methyl ester, cis-, 2-Nonenoic acid, methyl ester, (Z)-, methyl (2Z)-non-2-enoate, UNII-57Q0AER45Q, 2-Nonenoic acid, methyl ester, (2Z)-, 68872-72-0, 2-NONENOIC ACID, METHYL ESTER, METHYL-2-NONENOATE, 111-79-5, NSC-76416, (2Z)-methyl 2-nonenoate, WLN: 7U1VO1, non-2-enoic acid methyl ester, SCHEMBL3508416, FEMA 2725, DTXSID40110076, NSC76416, LMFA07010943, NS00012940, Q27261512 |
|---|---|
| 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 | Wax monoesters |
| Deep Smiles | CCCCCC/C=CC=O)OC |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring ingredient |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 139.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (Z)-non-2-enoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O2 |
| Inchi Key | ZWNPUELCBZVMDA-HJWRWDBZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 2-Nonenoic acid, methyl ester, FEMA 2725, Methyl (2E)-2-nonenoate, Methyl 2-nonenoate, Methyl nonylenate, METHYL-2-nonenoATE, Neofolione, Methyl 2-nonenoic acid, Methyl (e)-2-nonenoic acid, 2-nonenoic acid methyl ester |
| Esol Class | Soluble |
| Functional Groups | C/C=CC(=O)OC |
| Compound Name | 2-Nonenoic acid, methyl ester |
| Kingdom | Organic compounds |
| Exact Mass | 170.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 170.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h8-9H,3-7H2,1-2H3/b9-8- |
| Smiles | CCCCCC/C=C\C(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Nepeta Nuda (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1407678