trans-Ocimenone
PubChem CID: 6428431
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| Compound Synonyms | trans-Ocimenone, (E)-Tagetenone, (e)-ocimenone, trans-Tagetenone, SCHEMBL2133996, (E)-Ocimenone (trans-ocimenone), XUINKEIPBTYUJP-VQHVLOKHSA-N, DTXSID601317761, (E)-2,6-Dimethylocta-2,5,7-trien-4-one, Q67879844 |
|---|---|
| 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 | Acyclic monoterpenoids |
| Deep Smiles | C=C/C=C/C=O)C=CC)C)))))/C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 215.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5E)-2,6-dimethylocta-2,5,7-trien-4-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O |
| Inchi Key | XUINKEIPBTYUJP-VQHVLOKHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | (5e)-ocimenone, (e)-ocimenon, (e)-ocimenone, (e)-ocimenone a, (e)-ocirnenone, (e)-tagetenone, (e)-β-ocimenone, trans-ocimenone, trans-tagetenone |
| Esol Class | Soluble |
| Functional Groups | C=C/C(C)=C/C(=O)C=C(C)C |
| Compound Name | trans-Ocimenone |
| Exact Mass | 150.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 150.22 |
| 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 |
| Inchi | InChI=1S/C10H14O/c1-5-9(4)7-10(11)6-8(2)3/h5-7H,1H2,2-4H3/b9-7+ |
| Smiles | CC(=CC(=O)/C=C(\C)/C=C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701140 - 2. Outgoing r'ship
FOUND_INto/from Aloysia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9698610 - 3. Outgoing r'ship
FOUND_INto/from Aster Ageratoides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699408 - 4. Outgoing r'ship
FOUND_INto/from Clausena Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10644003 - 5. Outgoing r'ship
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FOUND_INto/from Hyptis Suaveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701135 - 7. Outgoing r'ship
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FOUND_INto/from Tagetes Lucida (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698767 - 12. Outgoing r'ship
FOUND_INto/from Tagetes Minuta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699633 - 13. Outgoing r'ship
FOUND_INto/from Tagetes Tenuifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698767 - 14. Outgoing r'ship
FOUND_INto/from Tagetes Terniflora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080507 - 15. Outgoing r'ship
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