2-methoxy-1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene
PubChem CID: 16091585
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| Compound Synonyms | Illiverin A, CHEMBL451017, 2-methoxy-1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene, Benzene, 2-methoxy-1-[(3-methyl-2-butenyl)oxy]-4-[(1E)-1-propenyl]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | C/C=C/cccccc6)OC)))OCC=CC)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Phenol ethers |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Anisoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 264.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methoxy-1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H20O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NHYBZTUZLKGJMD-AATRIKPKSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.425 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.617 |
| Synonyms | illiverin a |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c/C=C/C, cOC |
| Compound Name | 2-methoxy-1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.292279070588234 |
| Inchi | InChI=1S/C15H20O2/c1-5-6-13-7-8-14(15(11-13)16-4)17-10-9-12(2)3/h5-9,11H,10H2,1-4H3/b6-5+ |
| Smiles | C/C=C/C1=CC(=C(C=C1)OCC=C(C)C)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Anchusa Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Caryopteris Mongholica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dalbergia Rubiginosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Euphorbia Kansui (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Mappia Foetida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Mesembryanthemum Tortuosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Satureja Atropatana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all