2-Allyl-5-t-butylhydroquinone
PubChem CID: 19820129
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| Compound Synonyms | 2-allyl-5-t-butylhydroquinone, SCHEMBL9638122 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | C=CCcccO)ccc6O)))CC)C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylpropanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 217.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-tert-butyl-5-prop-2-enylbenzene-1,4-diol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | FXHOYVABGHDKCB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2-allyl-5-t-butylhydroquinone |
| Esol Class | Soluble |
| Functional Groups | C=CC, cO |
| Compound Name | 2-Allyl-5-t-butylhydroquinone |
| Exact Mass | 206.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 206.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H18O2/c1-5-6-9-7-12(15)10(8-11(9)14)13(2,3)4/h5,7-8,14-15H,1,6H2,2-4H3 |
| Smiles | CC(C)(C)C1=C(C=C(C(=C1)O)CC=C)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Pterocarpus Macrocarpus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1278183