Benzene, 4-(1-butenyl)-1,2-dimethoxy-
PubChem CID: 11830275
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| Compound Synonyms | 68719-73-3, SCHEMBL4088341, SCHEMBL4088345, BONZIDALUXBFRW-AATRIKPKSA-N, (e)-1-(3,4-dimethoxyphenyl)but-1-ene, Benzene, 4-(1-butenyl)-1,2-dimethoxy-, 4-(E-But-1-enyl)-1,2-dimethoxy benzene, (E)-1-(3',4'-Dimethoxyphenyl)but-1-ene |
|---|---|
| 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/C=C/cccccc6)OC)))OC |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxybenzenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 177.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(E)-but-1-enyl]-1,2-dimethoxybenzene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H16O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | BONZIDALUXBFRW-AATRIKPKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (e)-1-(3', 4'-dimethoxyphenyl)-but-1-ene |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C, cOC |
| Compound Name | Benzene, 4-(1-butenyl)-1,2-dimethoxy- |
| Exact Mass | 192.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 192.25 |
| 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 |
| Inchi | InChI=1S/C12H16O2/c1-4-5-6-10-7-8-11(13-2)12(9-10)14-3/h5-9H,4H2,1-3H3/b6-5+ |
| Smiles | CC/C=C/C1=CC(=C(C=C1)OC)OC |
| 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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