4-Phenylbut-3-en-2-ol
PubChem CID: 15172
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| Compound Synonyms | 4-phenylbut-3-en-2-ol, 17488-65-2, 3-Buten-2-ol, 4-phenyl-, 4-Phenyl-3-buten-2-ol, Methylstyrylcarbinol, 4-phenyl-3-buten-2ol, 4-phenyl-but-3-ene-2-ol, DTXSID90864779, WLZ3162, DB-367944, NS00084969 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | CCC=Ccccccc6))))))))O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Cinnamyl alcohols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 123.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-phenylbut-3-en-2-ol |
| Prediction Hob | 1.0 |
| Class | Cinnamyl alcohols |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.1 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZIJWGEHOVHJHKB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2 |
| Logs | -1.411 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.869 |
| Synonyms | 4-phenylbut-3-en-2-ol |
| Esol Class | Soluble |
| Functional Groups | CO, cC=CC |
| Compound Name | 4-Phenylbut-3-en-2-ol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 148.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 148.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 148.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.6055073636363635 |
| Inchi | InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-9,11H,1H3 |
| Smiles | CC(C=CC1=CC=CC=C1)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Cinnamyl alcohols |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Boreale (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Coronarium (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Chrysanthemum Griffithii (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Chrysanthemum Lavandulifolium (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Chrysanthemum Leptophyllum (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Chrysanthemum Myconis (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Chrysanthemum Pyrethroides (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Chrysanthemum Sinense (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Chrysanthemum Tibeticum (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Chrysanthemum Uliginosum (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Chrysanthemum X (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Chrysanthemum Zawadskii (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Elsholtzia Pilosa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 16. Outgoing r'ship
FOUND_INto/from Jasminum Chrysanthemum (Plant) Rel Props:Reference: