3,7,7-Trimethylcyclohepta-1,3,5-triene
PubChem CID: 576718
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| Compound Synonyms | 3,7,7-trimethylcyclohepta-1,3,5-triene, 3479-89-8, C10H14, VOURXYUVXXLJMD-UHFFFAOYSA-N, 1,3,5-Cycloheptatriene, 3,7,7-trimethyl-, 3,7,7-Trimethyl-1,3,5-cycloheptatriene # |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCCC1 |
| Np Classifier Class | Monocyclic monoterpenoids |
| Deep Smiles | CC=CC=CCC=C7))C)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 202.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7,7-trimethylcyclohepta-1,3,5-triene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14 |
| Scaffold Graph Node Bond Level | C1=CC=CCC=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VOURXYUVXXLJMD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -3.949 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.598 |
| Synonyms | 3,7,7-trimethyl-1,3,5-cycloheptatriene |
| Esol Class | Soluble |
| Functional Groups | CC1=CC=CCC=C1 |
| Compound Name | 3,7,7-Trimethylcyclohepta-1,3,5-triene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 134.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 134.11 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 134.22 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.8456764000000003 |
| Inchi | InChI=1S/C10H14/c1-9-5-4-7-10(2,3)8-6-9/h4-8H,1-3H3 |
| Smiles | CC1=CC=CC(C=C1)(C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Alcea Rosea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Alpinia Blepharocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Araiostegiella Perdurans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Balanops Australiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Coreopsis Tinctoria (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1510792 - 6. Outgoing r'ship
FOUND_INto/from Eucalyptus Jenseni (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Euonymus Tingens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Euphorbia Cornigera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Hylocomium Splendens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Kokoona Reflexa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Maesa Ramentacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Millettia Laurentii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Monodora Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Ocimum Tenuiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Pinus Strobus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Pinus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Pluchea Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Salacia Lehmbachii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Salvia Yosgadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Sideritis Brevibracteata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Sideroxylon Cubense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Viguiera Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all