4-Valerylphenol
PubChem CID: 75766
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| Compound Synonyms | 4'-Hydroxyvalerophenone, 2589-71-1, 1-Pentanone, 1-(4-hydroxyphenyl)-, p-Valerylphenol, 4-Valerylphenol, 1-(4-hydroxyphenyl)pentan-1-one, p-Hydroxyvalerophenone, 4'-Hydroxypentanophenone, Valerophenone, 4'-hydroxy-, 1-(4-Hydroxyphenyl)-1-pentanone, RFV916NJJ6, MFCD00009719, NSC-49186, NSC-49321, CHEMBL441370, DTXSID6062541, 4-pentanoylphenol, NSC 49321, 1-pentanone, p- Valerylphenol, EINECS 219-978-7, NSC 49186, 4`-Hydroxyvalerophenone, AI3-11694, ChemDiv3_014404, UNII-RFV916NJJ6, MLS000522198, SCHEMBL420677, 4'-Hydroxyvalerophenone, 98%, DTXCID4037409, HMS1513O16, HMS2469I12, NSC49186, NSC49321, BDBM50189959, 1-(4-Hydroxyphenyl)-1-pentanone #, AKOS001581070, CS-W017320, HY-W016604, IDI1_030202, NCGC00245960-01, AC-10915, AS-12378, SMR000132606, SY009664, DB-046789, EU-0033275, H0627, NS00027987, 4 inverted exclamation mark -Hydroxyvalerophenone, 4 inverted exclamation marka-Hydroxyvalerophenone, SR-01000596949, SR-01000596949-1, 219-978-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCCCC=O)cccccc6))O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 157.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(4-hydroxyphenyl)pentan-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | ZKCJJGOOPOIZTE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | p-valerylphenol |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cO |
| Compound Name | 4-Valerylphenol |
| Exact Mass | 178.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 178.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H14O2/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8,12H,2-4H2,1H3 |
| Smiles | CCCCC(=O)C1=CC=C(C=C1)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Cupressus Macrocarpa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1496857 - 2. Outgoing r'ship
FOUND_INto/from Cupressus Sempervirens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1496857