Isomethyleugenol
PubChem CID: 637776
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| Compound Synonyms | Methylisoeugenol, 93-16-3, trans-Methylisoeugenol, Methyl isoeugenol, Isomethyleugenol, 6379-72-2, Isoeugenol methyl ether, 4-trans-Propenylveratrole, Isohomogenol, 4-Propenylveratrole, trans-4-Propenylveratrole, trans-isomethyleugenol, 1-Veratryl-1-propene, Methylisoeugenol, (E)-, (E)-1,2-Dimethoxy-4-(prop-1-en-1-yl)benzene, Benzene, 1,2-dimethoxy-4-(1-propenyl)-, 1,2-Dimethoxy-4-propenylbenzene, 1,2-dimethoxy-4-[(E)-prop-1-enyl]benzene, (e)-methylisoeugenol, (E)-Methyl isoeugenol, 1,3,4-Isoeugenol methyl ether, Isoeugenyl methyl ether, 4-Propenyl-1,2-dimethoxybenzene, 1,2-dimethoxy-4-[(1E)-prop-1-en-1-yl]benzene, 1,2-dimethoxy-4-(prop-1-en-1-yl)benzene, EINECS 228-958-7, Benzene, 1,2-dimethoxy-4-propenyl-, (E)-, J6M6C71VVR, 3,4-Dimethoxypropenylbenzene, Benzene, 1,2-dimethoxy-4-propenyl-, 4-Propenyl veratrole, BRN 1911285, ISOHOMOEUGENOL, O-Methylisoeugenol, Benzene, 1,2-dimethoxy-4-propenyl, NSC 46111, 1-Propene, 1-(3,4-dimethoxyphenyl)-, 4-Prop-1-enylveratrole, (E)-O-METHYLISOEUGENOL, CHEBI:6877, DTXCID4031194, DTXSID0052621, 1,2-DIMETHOXY-4-(1-PROPENYL)BENZENE, CHEBI:14469, DTXSID501020311, (E)-ISOEUGENOL METHYL ETHER, FEMA NO. 2476, E-, NSC-46111, 4-(1-Propenyl)-1,2-dimethoxybenzene, ISOEUGENYL METHYL ETHER, TRANS-, VERATROLE, 4-PROPENYL-, TRANS-, 1,2-dimethoxy-4-prop-1-en-1-ylbenzene, Veratrole, 4-propenyl-, E)-1,2-Dimethoxy-4-(1-propenyl)benzene, (E)-1-(3,4-DIMETHOXYPHENYL)PROPENE, 1-(3,4-Dimethoxyphenyl)-1-propene, (E)-1,2-DIMETHOXY-4-(1-PROPENYL)BENZENE, 54349-79-0, TRIDEUTEROMETHYLISOEUGENOL, 3,4-Dimethoxypropenylbenzene (VAN), EINECS 202-224-6, cis-O-Methylisoeugenol, BRN 0880472, 1,2-Dimethoxy-4-[1-propenyl]benzene #, Benzene, 4-(1-propenyl)-1,2-dimethoxy, 1,2-Dimethoxy-4-(1-propen-1-yl)benzene, AI3-20967, 1,2-dimethoxy-4-((E)-prop-1-enyl)benzene, 2-06-00-00918 (Beilstein Handbook Reference), UNII-J6M6C71VVR, methylation, Benzene, 1,2-dimethoxy-4-(1E)-1-propenyl-, 4-Propenylveratrole, NSC 46111, 1,2-Dimethoxy-4-(1-propen-1-yl)benzene, 1-Veratryl-1-propene, 3,4-Dimethoxy-beta-methylstyrene, 4-Propenyl-1,2-dimethoxybenzene, MIe, O-Methyl Isoeugenol, MFCD00009282, iso eugenol methyl ether, 1,4-Isoeugenol methyl ether, ghl.PD_Mitscher_leg0.366, 1-Propene,4-dimethoxyphenyl)-, CHEMBL465829, METHYL ISOEUGENOL [FCC], 4-cis-Propenylveratrole, cis-Isoeugenol methyl ether, cis-Methylisoeugenol, WLN: 2U1R CO1 DO1, Benzene,2-dimethoxy-4-propenyl-, DTXCID40210580, Methyl isoeugenol, >=98%, FG, GAA37972, HY-N2439, NSC46111, Tox21_303830, BBL009809, s3006, STK801268, AKOS005608367, Benzene,2-dimethoxy-4-(1-propenyl)-, FI40138, CAS-93-16-3, 1,2-dimethoxy-4-(1-e-propenyl)benzene, 1,2-dimethoxy-4-(1-z-propenyl)benzene, 1,2-Dimethoxy-4-propenylbenzene, 99%, NCGC00357104-01, AS-56928, VS-02193, 4-(1-Propenyl)pyrocatechol Dimethyl Ether, (E)-1,2-dimethoxy-4-(prop-1-enyl)benzene, CS-0022657, P1103, EN300-2559873, EN300-21037355, Q10858039, Q27108981, BENZENE,1,2-DIMETHOXY,4-PROPENYL ISOEUGENOL,METHYL ETHER, BENZENE,1,2-DIMETHOXY,4-PROPENYL ISOEUGENOL,METHYL ETHER, 1,2-Dimethoxy-4-(1-propenyl)benzene, 4-(1-Propenyl)pyrocatechol dimethyl ether, 202-224-6, 228-958-7 |
|---|---|
| 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)))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;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,2-dimethoxy-4-[(E)-prop-1-enyl]benzene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNWHUJCUHAELCL-SNAWJCMRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2727272727272727 |
| Logs | -2.597 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.357 |
| Synonyms | eugenol iso, methyl ether, methyl isoeugenol, methyl isoeugenol', methyl-isoeugenol, methylisoeugenol, trans-methyl isoeugenol, trans-methylisoeugenol, trans‐methyl isoeugenol |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C, cOC |
| Compound Name | Isomethyleugenol |
| 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 |
| 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/b5-4+ |
| Smiles | C/C=C/C1=CC(=C(C=C1)OC)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) |
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