Benzene, 1-methoxy-4-methyl-2-(1-methylethyl)-
PubChem CID: 161716
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2-Isopropyl-1-methoxy-4-methylbenzene, 31574-44-4, 2-Isopropyl-4-methylanisole, 1-methoxy-4-methyl-2-propan-2-ylbenzene, Benzene, 1-methoxy-4-methyl-2-(1-methylethyl)-, Isothymol methyl ether, EINECS 250-712-2, 967E4VC54K, Anisole, 2-isopropyl-4-methyl-, MFCD18967937, 2-Isopropyl-4-methylanisol, 2-isopropyl-4-methyl anisole, UNII-967E4VC54K, DTXSID4052001, SCHEMBL10238859, CHEBI:167341, AKOS016013709, DS-5588, DB-098720, 1-Methoxy-4-methyl-2-(propan-2-yl)benzene, CS-0154302, NS00012740, C74625, Q67879967 |
|---|---|
| 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 | COcccccc6CC)C))))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 | 131.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methoxy-4-methyl-2-propan-2-ylbenzene |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H16O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CVUAHQAQHICPSF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.878 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.8 |
| Synonyms | 2-isopropyl-1-methoxy-4-methylbenezene, isothymol methyl ether |
| Esol Class | Soluble |
| Functional Groups | cOC |
| Compound Name | Benzene, 1-methoxy-4-methyl-2-(1-methylethyl)- |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -3.2257376 |
| Inchi | InChI=1S/C11H16O/c1-8(2)10-7-9(3)5-6-11(10)12-4/h5-8H,1-4H3 |
| Smiles | CC1=CC(=C(C=C1)OC)C(C)C |
| Nring | 1.0 |
| 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 Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anthriscus Nemorosa (Plant) Rel Props:Reference:https://doi.org/10.1016/j.sajb.2019.07.031 - 3. Outgoing r'ship
FOUND_INto/from Atractylodes Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3514 - 6. Outgoing r'ship
FOUND_INto/from Ferula Assafoetida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ferula Fukanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Laggera Alata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2005.10643414 - 9. Outgoing r'ship
FOUND_INto/from Leptospermum Scoparium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3514 - 10. Outgoing r'ship
FOUND_INto/from Satureja Hortensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895177 - 11. Outgoing r'ship
FOUND_INto/from Satureja Montana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3514 - 12. Outgoing r'ship
FOUND_INto/from Thymus Quinquecostatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all