1-Allyl-2,4-dimethoxybenzene
PubChem CID: 3083821
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| Compound Synonyms | 3698-23-5, 1-Allyl-2,4-dimethoxybenzene, 3-(2,4-DIMETHOXYPHENYL)-1-PROPENE, 2,4-dimethoxy-1-prop-2-enylbenzene, Osmorhizole, 2,4-dimethoxy-1-prop-2-enyl-benzene, Benzene, 1-allyl-2,4-dimethoxy-, 2,4-dimethoxy-1-(prop-2-en-1-yl)benzene, MFCD09801175, osmorhizol, SCHEMBL2845262, 1-Allyl-2,4-dimethoxy-Benzene, DTXSID70190467, CHEBI:173832, HZLYHZSHPUFYAR-UHFFFAOYSA-N, BDBM192758, 1-Allyl-2,4-dimethoxybenzene (4), 1-Allyl-2,4-dimethoxybenzene (5), 1-Allyl-2,4-dimethoxybenzene, 8CI, AKOS006328184, DB-182576, 2,4-Dimethoxy-1-(2-propenyl)benzene, 9CI, G76354 |
|---|---|
| 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=CCcccccc6OC))))OC |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Constituent of sweet cicely (Myrrhis odorata) leaf and root oils. Osmorhizole is found in green vegetables. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxybenzenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 156.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4-dimethoxy-1-prop-2-enylbenzene |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.1 |
| Superclass | Benzenoids |
| Subclass | Methoxybenzenes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HZLYHZSHPUFYAR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2727272727272727 |
| Logs | -3.26 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.977 |
| Synonyms | 1-Allyl-2,4-dimethoxy-benzene, 1-allyl-2,4-dimethoxybenzene, 1-Allyl-2,4-dimethoxybenzene, 8CI, 2,4-Dimethoxy-1-(2-propenyl)benzene, 9CI, Benzene, 1-allyl-2,4-dimethoxy-, Osmorhizole, 1-Allyl-2,4-dimethoxybenzene, 1-Allyl-2,4-dimethoxybenzene, 8ci, 2,4-Dimethoxy-1-(2-propenyl)benzene, 9ci, 1-allyl-2,4-dimethoxybenze, 1-allyl-2,4-dimethoxybenzene, 1-allyl-24-dimethoxybenzene |
| Esol Class | Soluble |
| Functional Groups | C=CC, cOC |
| Compound Name | 1-Allyl-2,4-dimethoxybenzene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 178.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 178.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.9566706615384613 |
| Inchi | InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)8-11(9)13-3/h4,6-8H,1,5H2,2-3H3 |
| Smiles | COC1=CC(=C(C=C1)CC=C)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Dimethoxybenzenes |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Anthriscus Cerefolium (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Osmorhiza Aristata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all