Benzene, 1,2-dimethoxy-4-(1Z)-1-propenyl-
PubChem CID: 7128
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| Compound Synonyms | Methyl isoeugenol, 1,2-dimethoxy-4-prop-1-enylbenzene, Isoeugenyl methyl ether, 1,2-Dimethoxy-4-propenylbenzene, 4-Prop-1-enylveratrole, cis-O-Methylisoeugenol, Benzene, 1,2-dimethoxy-4-(1Z)-1-propenyl-, SCHEMBL112937, 4-cis-Propenylveratrole, cis-Isoeugenol methyl ether, cis-Methylisoeugenol, AKOS028109060, 1,2-Dimethoxy-4-(1-propenyl)-benzene, DB-057376, NS00012911 |
|---|---|
| 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 | CC=Ccccccc6)OC)))OC |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxybenzenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 165.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,2-dimethoxy-4-prop-1-enylbenzene |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.5 |
| Superclass | Benzenoids |
| Subclass | Methoxybenzenes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNWHUJCUHAELCL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2727272727272727 |
| Logs | -3.186 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.105 |
| Synonyms | 1,3,4-Isoeugenol methyl ether, 1-Veratryl-1-propene, 4-Propenylveratrole, Isoeugenol methyl ether, Isoeugenyl methyl ether, Isohomogenol, Methylisoeugenol, Isomethyleugenol, (Z)-isomer, Isomethyleugenol, (e)-isomer, trans-Isomethyleugenol, Isomethyleugenol, cis-methyl isoeugenol, methyl cis-isoeugnol |
| Esol Class | Soluble |
| Functional Groups | cC=CC, cOC |
| Compound Name | Benzene, 1,2-dimethoxy-4-(1Z)-1-propenyl- |
| 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 | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.230570661538461 |
| Inchi | InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3 |
| Smiles | CC=CC1=CC(=C(C=C1)OC)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 Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
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FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060310 - 6. Outgoing r'ship
FOUND_INto/from Illicium Difengpi (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 Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.931255 - 10. Outgoing r'ship
FOUND_INto/from Ocimum Gratissimum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.931255 - 11. Outgoing r'ship
FOUND_INto/from Ocimum Tenuiflorum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.931255 - 12. Outgoing r'ship
FOUND_INto/from Pimenta Racemosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697952