Allyltetramethoxybenzene
PubChem CID: 617233
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| Compound Synonyms | Allyltetramethoxybenzene, 6-Methoxyelemicin, 15361-99-6, 2,3,4,5-Tetramethoxyallylbenzene, 1,2,3,4-tetramethoxy-5-prop-2-enylbenzene, Benzene, 1,2,3,4-tetramethoxy-5-(2-propenyl)-, 1-Allyl-2,3,4,5-tetramethoxybenzene, 1,2,3,4-Tetramethoxy-5-(2-propen-1-yl)benzene, UNII-2444643WXK, Benzene, 1-allyl-2,3,4,5-tetramethoxy-, 2444643WXK, Benzene, 1,2,3,4-tetramethoxy-5-(2-propen-1-yl)-, CHEBI:70354, 1-Allyl-2,3,4,5-tetramethoxy-Benzene, 1,2,3,4-tetramethoxy-5-(2-propenyl)benzene, Benzene, 1-(2-propenyl)-2,3,4,5-tetramethoxy, 1,2,3,4-tetramethoxy-5-(prop-2-en-1-yl)benzene, Allyltetramethoxybenzol, l,2,3,4-Tetramethoxy-5-(2)-propenylbenzene, 101843-39-4, CHEMBL464585, SCHEMBL22501536, HRAXJWRHSUTMCS-UHFFFAOYSA-N, DTXSID401026592, STK695259, AKOS005606715, Benzene, tetramethoxy(2-propen-1-yl)-, 1,2,3,4-Tetramethoxy-5-(2)-propenylbenzene, 1,2,3,4-tetramethoxy-5-(2-propenyl)-benzene, Q27138694 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 36.9 |
| 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=CCcccOC))ccc6OC)))OC)))OC |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Phenol ethers |
| Description | Isolated from parsley oil and other Petroselinum subspecies 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene is found in herbs and spices and parsley. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Anisoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 231.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,2,3,4-tetramethoxy-5-prop-2-enylbenzene |
| Prediction Hob | 1.0 |
| Class | Phenol ethers |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.9 |
| Superclass | Benzenoids |
| Subclass | Anisoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HRAXJWRHSUTMCS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3846153846153846 |
| Logs | -2.542 |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Logd | 2.542 |
| Synonyms | 1-Allyl-2,3,4,5-tetramethoxy-benzene, 1-Allyl-2,3,4,5-tetramethoxybenzene, 1,2,3,4-Tetramethoxy-5-(2)-propenylbenzene, 2,3,4,5-Tetramethoxyallylbenzene, 6-Methoxyelemicin, Benzene, 1-(2-propenyl)-2,3,4,5-tetramethoxy, Benzene, 1-allyl-2,3,4,5-tetramethoxy-, allyltetramethoxybenzene |
| Esol Class | Soluble |
| Functional Groups | C=CC, cOC |
| Compound Name | Allyltetramethoxybenzene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 238.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 238.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.9969310705882353 |
| Inchi | InChI=1S/C13H18O4/c1-6-7-9-8-10(14-2)12(16-4)13(17-5)11(9)15-3/h6,8H,1,7H2,2-5H3 |
| Smiles | COC1=C(C(=C(C(=C1)CC=C)OC)OC)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Anisoles |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all