3,4-Dimethoxycinnamyl acetate
PubChem CID: 5387771
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| Compound Synonyms | 3,4-Dimethoxycinnamyl acetate, CHEBI:86550, trans-3,4-dimethoxycinnamyl acetate, NSC626951, bmse010090, [(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] acetate, [(E)-3-(3,4-dimethoxyphenyl)allyl] acetate, (2E)-3-(3,4-dimethoxyphenyl)prop-2-en-1-yl acetate, ((E)-3-(3,4-dimethoxyphenyl)allyl) acetate, AC1NTSTL, ((E)-3-(3,4-dimethoxyphenyl)prop-2-enyl) acetate, AC1Q65U3, 3-(3,4-dimethoxyphenyl)prop-2-en-1-yl acetate, CHEMBL1965921, SCHEMBL18424967, SCHEMBL18424970, NSC-626951, Q27159235 |
|---|---|
| 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/COC=O)C))))))ccc6OC |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxybenzenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 262.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H16O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | MVLZLHBOBVWBQS-SNAWJCMRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 3,4-dimethoxycinnamyl acetate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O, c/C=C/C, cOC |
| Compound Name | 3,4-Dimethoxycinnamyl acetate |
| Exact Mass | 236.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 236.26 |
| 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/C13H16O4/c1-10(14)17-8-4-5-11-6-7-12(15-2)13(9-11)16-3/h4-7,9H,8H2,1-3H3/b5-4+ |
| Smiles | CC(=O)OC/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 Fragaria Vesca (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3095