o-Isopropylphenetole
PubChem CID: 590994
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| Compound Synonyms | o-Isopropylphenetole, 1-ethoxy-2-propan-2-ylbenzene, 1-Ethoxy-2-isopropylbenzene, SCHEMBL254754, 1-Ethoxy-2-isopropylbenzene #, ALMWXJNJADEHOT-UHFFFAOYSA-, ALMWXJNJADEHOT-UHFFFAOYSA-N, AKOS008949014, InChI=1/C11H16O/c1-4-12-11-8-6-5-7-10(11)9(2)3/h5-9H,4H2,1-3H3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids |
| Deep Smiles | CCOcccccc6CC)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Cumenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 120.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-ethoxy-2-propan-2-ylbenzene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H16O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | ALMWXJNJADEHOT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | o-isopropylphenetole |
| Esol Class | Soluble |
| Functional Groups | cOC |
| Compound Name | o-Isopropylphenetole |
| Exact Mass | 164.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 164.24 |
| 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/C11H16O/c1-4-12-11-8-6-5-7-10(11)9(2)3/h5-9H,4H2,1-3H3 |
| Smiles | CCOC1=CC=CC=C1C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1470943