Nerylacetone
PubChem CID: 1713001
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| Compound Synonyms | Nerylacetone, 3879-26-3, cis-Geranylacetone, (5Z)-6,10-dimethylundeca-5,9-dien-2-one, (Z)-Geranylacetone, geranylaceton, Geranyl-Acetone, 5,9-Undecadien-2-one, 6,10-dimethyl-, (Z)-, 5,9-Undecadien-2-one,6,10-dimethyl-, (5Z)-, KZ9PY9FK2P, (E)-geranyl acetone, (Z)-6,10-dimethylundeca-5,9-dien-2-one, UNII-KZ9PY9FK2P, FEMA 3542, 6,10-Dimethyl-Undecadien-2-one, 5,9-Undecadien-2-one, 6,10-dimethyl-, cis-, 5,9-Undecadien-2-one, 6,10-dimethyl-,(Z)-, cis-6,10-dimethyl-5,9-undecadien-2-one, trans-2,6-Dimethyl-2,6-undecadien-2-one, (5E)-6,10-Dimethyl-5,9-undecadien-2-one, 6,10-Dimethyl-(5E)-5,9-Undecadien-2-one, 6,10-dimethyl-5,9-undecadien-2-one, (E), Dihydropseudoionone, 6,10-dimethyl-(E)-5,9-undecadien-2-one, trans-6,10-Dimethyl-5,9-undecadien-2-one, 6,10-dimethyl-5,9-undecadiene-2-one, SCHEMBL790270, CHEBI:229389, 68228-05-7, MFCD00074898, AKOS024307561, AS-86944, NS00114070, (E)-6,10-dimethyl-5,9- undecadien-2-one, (5Z)-6,10-dimethyl-undeca-5,9-dien-2-one, F73615, (5Z)-6,10-Dimethyl-5,9-undecadien-2-one #, Q67879718 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Description | Constituent of many essential oils including peppermint (Mentha piperita) and Carolina vanilla (Carphephorus odoratissimus). It is used in food flavouring. Geranylacetone is found in many foods, some of which are corn, pepper (c. frutescens), herbs and spices, and watermelon. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 230.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5Z)-6,10-dimethylundeca-5,9-dien-2-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 3.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Molecular Formula | C13H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | HNZUNIKWNYHEJJ-XFXZXTDPSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -4.853 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.951 |
| Synonyms | (5E)-6,10-Dimethyl-5,9-undecadien-2-one, (5E)-6,10-dimethylundeca-5,9-dien-2-one, (E)-6,10-dimethyl-5,9- undecadien-2-one, (E)-6,10-Dimethyl-5,9-undecadien-2-one, (E)-6,10-Dimethylundeca-5,9-dien-2-one, (E)-Geranyl acetone, (e)-geranylacetone, 2,6-Dimethyl-2,6-undecadien-2-one, trans-, 5,9-Undecadien-2-one, 6,10-dimethyl-, 5,9-Undecadien-2-one, 6,10-dimethyl-, (5E)-, 5,9-Undecadien-2-one, 6,10-dimethyl-, (E)-, 6,10-Dimethyl-(5e)-5,9-undecadien-2-one, 6,10-dimethyl-(E)-5,9-undecadien-2-one, 6,10-Dimethyl-5,9-undecadien-2-one, 6,10-dimethyl-5,9-undecadien-2-one, (E), 6,10-Dimethyl-5,9-undecadien-2-one, (E)-, 6,10-Dimethyl-5,9-undecadien-2-one, trans-, 6,10-dimethyl-5,9-undecadiene-2-one, 6,10-Dimethyl-undecadien-2-one, 6,10-Dimethylundecadien-2-one, Acetone, geranyl-, Dihydropseudoionone, FEMA 3542, Geranyl acetone, Geranyl-acetone, Geranylaceton, Geranylacetone, Geranylacetone, trans-, Geranylgeranylacetone, Teprenone, trans-2,6-Dimethyl-2,6-undecadien-2-one, trans-6,10-Dimethyl-5,9-undecadien-2-one, trans-Geranylacetone, Undecadien-2-one, 6,10-dimethyl-, (5Z)-6,10-Dimethyl-5,9-undecadien-2-one, Allocor, Cedilanid, Ceglunat, Ceglunate, Celadigal, Celanid, Celanide, Celanidum, Cetosanol, cis-Geranyl acetone, Cis-geranylacetone, Desacetyllanatoside, Digilanid c, Digilanide c, Glycoside obtained from the leaves of digitalis lanata ehrh, Isolanid, Isolanide, Lanatigen c, Lanatosid c, Lanatoside, Lanatoside a, Lanatoside c, Lanatoside c [inn:ban:DCF:jan], Lanatosido c, Lanatosidum c, Lanimerck, Lanocide-c, Nerylacetone, (5E)-6,10-Dimethylundeca-5,9-dien-2-one, (e)-6,10-Dimethyl-5,9- undecadien-2-one, (e)-6,10-Dimethyl-5,9-undecadien-2-one, (e)-6,10-Dimethylundeca-5,9-dien-2-one, (e)-Geranyl acetone, (e)-Geranylacetone, 6,10-Dimethyl-(5E)-5,9-undecadien-2-one, 6,10-Dimethyl-(e)-5,9-undecadien-2-one, 6,10-Dimethyl-5,9-undecadien-2-one, (e), 6,10-Dimethyl-5,9-undecadiene-2-one |
| Compound Name | Nerylacetone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 194.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 194.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -2.9797716 |
| Inchi | InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9- |
| Smiles | CC(=CCC/C(=C\CCC(=O)C)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Acyclic monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Villosum (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Capsicum Frutescens (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrullus Lanatus (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Craibiodendron Yunnanense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Cymbopogon Citratus (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:fooddb_chem_all - 11. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all - 15. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all - 18. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Source_db:fooddb_chem_all - 19. Outgoing r'ship
FOUND_INto/from Platycladus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Pterocarpus Indicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all