1,5,9,9-Tetramethyl-1,4,7-cycloundecatriene
PubChem CID: 5368784
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| Compound Synonyms | 1,4,7,-Cycloundecatriene, 1,5,9,9-tetramethyl-, Z,Z,Z-, 1,5,9,9-Tetramethyl-1,4,7-cycloundecatriene, FVWQAXRELOCFSV-AZDRRDCDSA-N, FVWQAXRELOCFSV-LMIAFKERSA-N, 1,5,9,9-Tetramethyl-1,4,7-cycloundecatriene #, 1,1,4,8-Tetramethyl-cycloundeca-4Z,7Z,10Z-triene, (1z,4z,7z)-1,5,9,9-tetramethyl cycloundeca-1,4,7-triene |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCCCCCCC1 |
| Np Classifier Class | Humulane sesquiterpenoids |
| Deep Smiles | C/C=C/C/C=C/C)C/C=CCCC%11))C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Scaffold Graph Node Level | C1CCCCCCCCCC1 |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 287.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1Z,4Z,7Z)-1,5,9,9-tetramethylcycloundeca-1,4,7-triene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CCC=CCCCC=CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FVWQAXRELOCFSV-AZDRRDCDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -4.243 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.063 |
| Synonyms | 1,4,7,-cycloundecatriene, 1,5,9,9-tetramethyl-z,z,z, 1,4,7,-cycloundecatriene,1,5,9,9-tetramethyl-,z,z,z- |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C, C/C=CC |
| Compound Name | 1,5,9,9-Tetramethyl-1,4,7-cycloundecatriene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.1310134 |
| Inchi | InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-8,11H,5,9-10,12H2,1-4H3/b11-6-,13-7-,14-8- |
| Smiles | C/C/1=C/C/C=C(\C/C=C\C(CC1)(C)C)/C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Phlomoides Umbrosa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.764184 - 4. Outgoing r'ship
FOUND_INto/from Teucrium Quadrifarium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1141067