2-Nonen-4-one, (2E)-
PubChem CID: 448996
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| Compound Synonyms | 2-Nonen-4-one, (E)-2-Nonen-4-one, non-2-en-4-one, 2-Nonenone-4, 2-Nonen-4-one, (2E)-, trans-2-Nonen-4-one, (E)-non-2-en-4-one, 27743-70-0, 2-Nonen-4-one, (E)-, FEMA No. 4301, 32064-72-5, trans-2-Nonen-4-one [FHFI], (2E)-2-Nonen-4-one, 788PND12T8, EINECS 250-909-3, DTXSID90865620, 2-NONEN-4-ONE, TRANS-, UNII-788PND12T8, SCHEMBL1420380, DTXCID70909834, CHEBI:167396, AKOS006327282, Q27266648, 687-527-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CCCCCC=O)/C=C/C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 114.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-non-2-en-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | WTAYWTBOEQYGOG-QPJJXVBHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.487 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.877 |
| Synonyms | 2-nonen-4-one, non-2-en-4-one |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C(C)=O |
| Compound Name | 2-Nonen-4-one, (2E)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 140.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 140.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 140.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.0678012 |
| Inchi | InChI=1S/C9H16O/c1-3-5-6-8-9(10)7-4-2/h4,7H,3,5-6,8H2,1-2H3/b7-4+ |
| Smiles | CCCCCC(=O)/C=C/C |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Colocasia Esculenta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700849 - 2. Outgoing r'ship
FOUND_INto/from Curcuma Amada (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Oplopanax Elatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all