(E)-1-(3,4-Dimethoxyphenl)butadiene (DMPBD)
PubChem CID: 11528492
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| Compound Synonyms | (E)-1-(3,4-Dimethoxyphenl)butadiene (DMPBD), 75560-74-6, (E)-1-(3,4-Dimethoxyphenyl)buta-1,3-diene, 4-(1E)-1,3-Butadien-1-yl-1,2-dimethoxybenzene, 4-(1E)-1,3-butadienyl-1,2-dimethoxy- (9CI)-benzene, SCHEMBL4086980, SCHEMBL4086982, JFHQUUYHTBVHHK-AATRIKPKSA-N, (e)-4-(3,4-dimethoxyphenyl)butadiene, (E)-1-(3',4'-Dimethoxyphenyl)butadiene, (E)-4-(Buta-1,3-dien-1-yl)-1,2-dimethoxybenzene |
|---|---|
| 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=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 | 198.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(1E)-buta-1,3-dienyl]-1,2-dimethoxybenzene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H14O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | JFHQUUYHTBVHHK-AATRIKPKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (e)-1-(3', 4'-dimethoxyphenyl)-butadiene, (e)-1-(3′,4′-dimethoxyphenyl)butadiene |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C=C, cOC |
| Compound Name | (E)-1-(3,4-Dimethoxyphenl)butadiene (DMPBD) |
| Exact Mass | 190.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 190.24 |
| 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/C12H14O2/c1-4-5-6-10-7-8-11(13-2)12(9-10)14-3/h4-9H,1H2,2-3H3/b6-5+ |
| Smiles | COC1=C(C=C(C=C1)/C=C/C=C)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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