Dehydroionene
PubChem CID: 6429341
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| Compound Synonyms | dehydroionene, ACFCPKXNISJZKZ-RMKNXTFCSA-N |
|---|---|
| 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 | C1CCCCC1 |
| Deep Smiles | C=C/C=C/C=CC)C=CCC6C)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 285.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[(1E)-buta-1,3-dienyl]-2,6,6-trimethylcyclohexa-1,3-diene |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C13H18 |
| Scaffold Graph Node Bond Level | C1=CCCC=C1 |
| Inchi Key | ACFCPKXNISJZKZ-RMKNXTFCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | dehydroionene |
| Esol Class | Soluble |
| Functional Groups | C=C/C=C/C1=C(C)C=CCC1 |
| Compound Name | Dehydroionene |
| Exact Mass | 174.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 174.141 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 174.28 |
| Gi Absorption | False |
| 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/C13H18/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5-9H,1,10H2,2-4H3/b9-6+ |
| Smiles | CC1=C(C(CC=C1)(C)C)/C=C/C=C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Averrhoa Bilimbi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698710 - 2. Outgoing r'ship
FOUND_INto/from Bougainvillea Spectabilis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.794014 - 3. Outgoing r'ship
FOUND_INto/from Garcinia Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1187