3-Hydroxy-4-phenylbutan-2-one
PubChem CID: 6428929
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| Compound Synonyms | 3-hydroxy-4-phenylbutan-2-one, 5355-63-5, 3-HYDROXY-4-PHENYL-2-BUTANONE, 2-Butanone, 3-hydroxy-4-phenyl-, 4-Phenyl-3-hydroxybutan-2-one, FEMA no. 4052, UNII-EP0R730B2H, EP0R730B2H, 3-Hydroxy-4-phenylbutan-2-one [FHFI], 2-Butanone, 3-hydroxy-4-phenyl, DTXSID20968310, SCHEMBL105702, DTXCID10997578, CHEBI:180403, NS00124598, Q27277276, 611-012-6 |
|---|---|
| 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 | OCC=O)C))Ccccccc6 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 148.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O00204, P22309 |
| Iupac Name | 3-hydroxy-4-phenylbutan-2-one |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.3 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | QBCUUJGHWFKMDC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2-Butanone, 3-hydroxy-4-phenyl, 4-Phenyl-3-hydroxybutan-2-one, 3-hydroxy-4-phenyl-2-butanone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | 3-Hydroxy-4-phenylbutan-2-one |
| Kingdom | Organic compounds |
| Exact Mass | 164.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 164.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H12O2/c1-8(11)10(12)7-9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3 |
| Smiles | CC(=O)C(CC1=CC=CC=C1)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzene and substituted derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 2. Outgoing r'ship
FOUND_INto/from Arnica Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Absinthium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 4. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 5. Outgoing r'ship
FOUND_INto/from Mimusops Elengi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698425