Wyerone
PubChem CID: 643733
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| Compound Synonyms | Wyerone, 20079-30-5, UNII-J61878UBBT, J61878UBBT, methyl (E)-3-[5-[(Z)-hept-4-en-2-ynoyl]furan-2-yl]prop-2-enoate, C08465, 2-Furanacrylic acid, 5-(4-hepten-2-ynoyl)-, methyl ester, (E,Z)-, 2-Propenoic acid, 3-(5-(1-oxo-4-hepten-2-ynyl)-2-furanyl)-, methyl ester, (E,Z)-, 3-(5-hept-4-en-2-ynoyl-furan-2-yl)-acrylic acid methyl ester, methyl (2E)-3-{5-[(4Z)-hept-4-en-2-ynoyl]-2-furyl}acrylate, 2-propenoic acid, 3-[5-[(4Z)-1-oxo-4-hepten-2-ynyl]-2-furanyl]-, methyl ester, (2E)-, methyl (E)-3-[5-[(Z)-hept-4-en-2-ynoyl]-2-furyl]prop-2-enoate, 2-PROPENOIC ACID, 3-(5-((4Z)-1-OXO-4-HEPTEN-2-YNYL)-2-FURANYL)-, METHYL ESTER, (2E)-, AC1LD7U9, methyl (2E)-3-(5-((4Z)-hept-4-en-2-ynoyl)-2-furyl)acrylate, methyl (E)-3-(5-((Z)-hept-4-en-2-ynoyl)-2-furyl)prop-2-enoate, Methyl (2Z)-3-(5-((4Z)-hept-4-en-2-ynoyl)furan-2-yl)prop-2-enoic acid, Methyl (2Z)-3-{5-[(4Z)-hept-4-en-2-ynoyl]furan-2-yl}prop-2-enoic acid, methyl (E)-3-(5-((Z)-hept-4-en-2-ynoyl)furan-2-yl)prop-2-enoate, SCHEMBL2811778, CHEBI:10045, DTXSID801129316, Q27108564 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 56.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Fatty alcohols, Hydrocarbons |
| Deep Smiles | CC/C=CC#CC=O)cccco5)/C=C/C=O)OC |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (E)-3-[5-[(Z)-hept-4-en-2-ynoyl]furan-2-yl]prop-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O4 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NQZCQIDFBYCBAU-JHGYFVHDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2 |
| Logs | -4.647 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.52 |
| Synonyms | wyerone |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(=O)OC, cC(=O)C#C/C=CC, coc |
| Compound Name | Wyerone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 258.269 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.441729442105263 |
| Inchi | InChI=1S/C15H14O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h4-5,8-11H,3H2,1-2H3/b5-4-,11-9+ |
| Smiles | CC/C=C\C#CC(=O)C1=CC=C(O1)/C=C/C(=O)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Peltigera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lens Culinaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Schisandra Rubriflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all