(e)-4-(3,4-Dimethoxyphenyl)but-3-en-1-yl acetate
PubChem CID: 15790737
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| Compound Synonyms | SCHEMBL4082967, SCHEMBL4082971, LTWAPTPDRUNVGD-GQCTYLIASA-N, (e)-4-(3,4-dimethoxyphenyl)-but-3-en-1-ol acetate, (e)-4-(3,4-dimethoxyphenyl)but-3-en-1-yl acetate, 3-Buten-1-ol, 4-(3,4-dimethoxyphenyl)-, acetate, (E)-, 3-Buten-1-ol, 4-(3,4-dimethoxyphenyl)-, 1-acetate, (3E)-, 3-Buten-1-ol, 4-(3,4-dimethoxyphenyl)-, acetate, (3E)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | COccc/C=C/CCOC=O)C)))))))ccc6OC |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxybenzenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 275.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-4-(3,4-dimethoxyphenyl)but-3-enyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H18O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | LTWAPTPDRUNVGD-GQCTYLIASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | trans-4-(3,4-dimethoxyphenyl)but-3-en-l-yl acetate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O, c/C=C/C, cOC |
| Compound Name | (e)-4-(3,4-Dimethoxyphenyl)but-3-en-1-yl acetate |
| Exact Mass | 250.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 250.29 |
| 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/C14H18O4/c1-11(15)18-9-5-4-6-12-7-8-13(16-2)14(10-12)17-3/h4,6-8,10H,5,9H2,1-3H3/b6-4+ |
| Smiles | CC(=O)OCC/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) |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Montanum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060214