2-Nonenal
PubChem CID: 5283335
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| Compound Synonyms | trans-2-Nonenal, 18829-56-6, (E)-Non-2-enal, 2-NONENAL, (E)-2-Nonenal, 2-Nonenal, (2E)-, 2-Nonenal, (E)-, 2-trans-Nonenal, 2463-53-8, 3-Hexyl-2-propenal, trans-2-Nonen-1-al, (2E)-non-2-enal, 3-Hexylacrolein, (E)-2-nonen-1-al, 2-Nonen-1-al, (2E)-2-Nonenal, FEMA No. 3213, beta-Hexylacrolein, MFCD00007012, Heptylideneacetaldehyde, alpha-Nonenyl aldehyde, DTXSID0047086, 8VEO649985, trans-2-Nonenal-D2, 3-hexyl-acrolein, .beta.-Hexylacrolein, trans-2-Nonenal (natural), trans-Non-2-enal, .alpha.-Nonenyl aldehyde, CCRIS 3326, CCRIS 9203, 213595-54-1, EINECS 219-562-5, EINECS 242-609-6, NSC 20746, BRN 1722170, AI3-36268, UNII-8VEO649985, t-2-nonenal, (2e)-nonenal, trans-2-nonealdehyde, heptylidene acetaldehyde, trans-2-Nonenal, 97%, UNII-93C6BZW2TV, 2-NONENAL [FHFI], 2-NONENAL [MI], 2-NONENAL, TRANS-, 93C6BZW2TV, 4-01-00-03502 (Beilstein Handbook Reference), SCHEMBL102464, CHEMBL450072, DTXCID8027086, (E)-2-NONENAL [FCC], CHEBI:142592, trans-2-Nonenal, >=95%, FG, Tox21_300815, LMFA06000041, trans-2-Nonenal, analytical standard, AKOS015902295, FT35477, NCGC00248181-01, NCGC00254719-01, AS-17376, LS-13683, CAS-18829-56-6, N0430, N0483, NS00083046, D91718, EN300-396736, EN300-1664833, Q4596912 |
|---|---|
| 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 | Fatty aldehydes |
| Deep Smiles | CCCCCC/C=C/C=O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 94.9 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O00519 |
| Iupac Name | (E)-non-2-enal |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | BSAIUMLZVGUGKX-BQYQJAHWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.783 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.535 |
| Synonyms | ( e )-non-2-enal, (e)-2- nonenal, (e)-2-nonenai, (e)-2-nonenal, (e)-non-2-enal, 2-nonenal, 2-nonenal,, nonen-1-al <, 2e->, , trans-2- nonenal, trans-2-nonenal |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C=O |
| Compound Name | 2-Nonenal |
| 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 | -2.2979012 |
| Inchi | InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7+ |
| Smiles | CCCCCC/C=C/C=O |
| Nring | 0.0 |
| 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 Acacia Mearnsii (Plant) Rel Props:Reference:https://doi.org/10.1080/14786419.2014.983504 - 2. Outgoing r'ship
FOUND_INto/from Acinos Alpinus (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199901/02)14:1<55::aid-ffj784>3.0.co;2-q - 3. Outgoing r'ship
FOUND_INto/from Aconitum Kamtschaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aconitum Vilmorinianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Actinidia Kolomikta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Aesculus Hippocastanum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698436 - 7. Outgoing r'ship
FOUND_INto/from Ailanthus Altissima (Plant) Rel Props:Reference:https://doi.org/10.1002/cbdv.201300409 - 8. Outgoing r'ship
FOUND_INto/from Alangium Premnifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
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FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
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FOUND_INto/from Angelica Tarokoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
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FOUND_INto/from Bombax Ceiba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
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FOUND_INto/from Bryophyllum Pinnatum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1178182 - 29. Outgoing r'ship
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FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.958 - 37. Outgoing r'ship
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FOUND_INto/from Cirsium Japonicum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1135 - 43. Outgoing r'ship
FOUND_INto/from Citrullus Lanatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Citrus Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700146 - 45. Outgoing r'ship
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FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701025 - 47. Outgoing r'ship
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FOUND_INto/from Coreopsis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 50. Outgoing r'ship
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FOUND_INto/from Crateva Religiosa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643715 - 52. Outgoing r'ship
FOUND_INto/from Crithmum Maritimum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699555 - 53. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 54. Outgoing r'ship
FOUND_INto/from Delphinium Andersoni (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 55. Outgoing r'ship
FOUND_INto/from Diphasia Angolensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 56. Outgoing r'ship
FOUND_INto/from Dipteronia Dyeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 57. Outgoing r'ship
FOUND_INto/from Dodonaea Polyandra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 58. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 59. Outgoing r'ship
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FOUND_INto/from Eryngium Foetidum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698401 - 62. Outgoing r'ship
FOUND_INto/from Erysimum Odoratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 63. Outgoing r'ship
FOUND_INto/from Ferula Persica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1574 - 64. Outgoing r'ship
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FOUND_INto/from Garcinia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 68. Outgoing r'ship
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FOUND_INto/from Gliricidia Sepium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1008231 - 70. Outgoing r'ship
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FOUND_INto/from Gnidia Lamprantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 73. Outgoing r'ship
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FOUND_INto/from Heterotheca Inuloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 80. Outgoing r'ship
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FOUND_INto/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1477 - 84. Outgoing r'ship
FOUND_INto/from Knightia Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 85. Outgoing r'ship
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FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 96. Outgoing r'ship
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FOUND_INto/from Muntingia Calabura (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700655 - 99. Outgoing r'ship
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FOUND_INto/from Sideritis Syriaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 137. Outgoing r'ship
FOUND_INto/from Siphocampylus Verticillatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 138. Outgoing r'ship
FOUND_INto/from Solanum Acaule (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 139. Outgoing r'ship
FOUND_INto/from Stachys Sylvatica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1275 - 140. Outgoing r'ship
FOUND_INto/from Swertia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 141. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1682 - 142. Outgoing r'ship
FOUND_INto/from Torilis Leptophylla (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662596 - 143. Outgoing r'ship
FOUND_INto/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 144. Outgoing r'ship
FOUND_INto/from Trifolium Repens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700417 - 145. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245 - 146. Outgoing r'ship
FOUND_INto/from Vepris Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 147. Outgoing r'ship
FOUND_INto/from Veratrum Stenophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 148. Outgoing r'ship
FOUND_INto/from Viburnum Chingii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 149. Outgoing r'ship
FOUND_INto/from Vicia Sativa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700101 - 150. Outgoing r'ship
FOUND_INto/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029 - 151. Outgoing r'ship
FOUND_INto/from Vismia Jefensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 152. Outgoing r'ship
FOUND_INto/from Zanthoxylum Chiriquinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 153. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700625