2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,4-dimethylbenzene
PubChem CID: 91751355
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| Compound Synonyms | IKVVTAAICQTCAL-XNTDXEJSSA-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 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | C/C=CCcccC)ccc6C)))))))))/CCC=CC)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 291.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,4-dimethylbenzene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H26 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | IKVVTAAICQTCAL-XNTDXEJSSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | geranyl-p-cymene |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C |
| Compound Name | 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,4-dimethylbenzene |
| Exact Mass | 242.203 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.203 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 242.4 |
| 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/C18H26/c1-14(2)7-6-8-15(3)10-12-18-13-16(4)9-11-17(18)5/h7,9-11,13H,6,8,12H2,1-5H3/b15-10+ |
| Smiles | CC1=CC(=C(C=C1)C)C/C=C(\C)/CCC=C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aloysia Gratissima (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.831553 - 2. Outgoing r'ship
FOUND_INto/from Anaphalis Margaritacea (Plant) Rel Props:Reference:https://doi.org/10.20959/wjpr201714-9923 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Absinthium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1496856