(6E,8E)-4,6,8-Megastigmatriene
PubChem CID: 5369483
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (6E,8E)-4,6,8-Megastigmatriene, Megastigme-4,6(E),8(E)-triene, BYDQKMZEOZVIJM-HFACTSAFSA-N, CHEBI:184203, (6Z)-6-[(E)-but-2-enylidene]-1,5,5-trimethylcyclohexene, Cyclohexene, 6-(2-butenylidene)-1,5,5-trimethyl-, (E,Z)-, Megastigma-4,6(E),8(E)-triene, 6-(2-Butenylidene)-1,5,5-trimethyl-Cyclohexene, 6-(2-Buten-1-ylidene)-1,5,5-trimethyl-Cyclohexene, 6-(2-Butenylidene)-1,5,5-trimethyl-(E,E)-Cyclohexene, 6-(2-Butenylidene)-1,5,5-trimethyl-(e,z)-Cyclohexene, 1-(But-2-enylidene)-2,6,6-trimethylcyclohex-2-ene, (E,E)-, 6-[2-Butenylidene]-1,5,5-trimethyl-1-cyclohexene, (E,E)-, Cyclohexene, 6-(2-butenylidene)-1,5,5-trimethyl-, (E,E)-, (6Z)-6-[(2E)-2-Butenylidene]-1,5,5-trimethyl-1-cyclohexene, Cyclohexene, 6-(2E)-2-buten-1-ylidene-1,5,5-trimethyl-, (6E)-, (6Z)-6-[(2E)-BUT-2-EN-1-YLIDENE]-1,5,5-TRIMETHYLCYCLOHEX-1-ENE |
|---|---|
| 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 | CC1CCCCC1 |
| Np Classifier Class | Apocarotenoids (β-), Apocarotenoids(ε-), Megastigmanes |
| Deep Smiles | C/C=C/C=CC=CCCC6C)C)))))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Description | Constituent of Passiflora edulis (passion fruit). (6E,8E)-4,6,8-Megastigmatriene is found in fruits. |
| Scaffold Graph Node Level | CC1CCCCC1 |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 262.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6Z)-6-[(E)-but-2-enylidene]-1,5,5-trimethylcyclohexene |
| Prediction Hob | 1.0 |
| Class | Unsaturated hydrocarbons |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.0 |
| Superclass | Hydrocarbons |
| Subclass | Branched unsaturated hydrocarbons |
| Gsk 4 400 Rule | False |
| Molecular Formula | C13H20 |
| Scaffold Graph Node Bond Level | C=C1C=CCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BYDQKMZEOZVIJM-HFACTSAFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5384615384615384 |
| Logs | -4.546 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.019 |
| Synonyms | (6Z)-6-[(2E)-2-Butenylidene]-1,5,5-trimethyl-1-cyclohexene, Cyclohexene, 6-(2-buten-1-ylidene)-1,5,5-trimethyl-, Cyclohexene, 6-(2-butenylidene)-1,5,5-trimethyl-, Cyclohexene, 6-(2-butenylidene)-1,5,5-trimethyl-, (E,E)-, Cyclohexene, 6-(2-butenylidene)-1,5,5-trimethyl-, (e,z)-, megastigme-4,6(E),8(E)-triene, 6-(2-Buten-1-ylidene)-1,5,5-trimethyl-cyclohexene, 6-(2-Butenylidene)-1,5,5-trimethyl-(e,e)-cyclohexene, 6-(2-Butenylidene)-1,5,5-trimethyl-(e,Z)-cyclohexene, 6-(2-Butenylidene)-1,5,5-trimethyl-cyclohexene, Megastigme-4,6(e),8(e)-triene, (6e,8e)-4,6,8-megastigmatriene |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)/C(C)=CC=CC |
| Compound Name | (6E,8E)-4,6,8-Megastigmatriene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 176.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 176.157 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 176.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.3807786 |
| Inchi | InChI=1S/C13H20/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5-6,8-9H,7,10H2,1-4H3/b6-5+,12-9+ |
| Smiles | C/C=C/C=C/1\C(=CCCC1(C)C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Branched unsaturated hydrocarbons |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Passiflora Edulis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729