3-Oxo-3-phenylpropanoic acid
PubChem CID: 97045
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| Compound Synonyms | 3-oxo-3-phenylpropanoic acid, 614-20-0, benzoylacetic acid, 3-oxo-3-phenylpropionic acid, 3-Keto-3-phenylpropionic acid, Phenyloxyl acetic acid, MFCD03265387, C0Z4E3K13K, CHEBI:28759, Benzoylacetate, NSC-97769, BENZOYL ACETIC ACID, 3-Oxo-3-phenylpropanoicacid, UNII-C0Z4E3K13K, NSC 97769, 2-carboxyacetophenone, SCHEMBL98540, 3-oxo-3-phenyl-propionic acid, CHEMBL3546292, Benzenepropanoic acid, beta-oxo-, DTXSID70210316, HXUIDZOMTRMIOE-UHFFFAOYSA-N, 3-?Oxo-?3-?phenylpropanoic acid, NSC97769, RB3310, AKOS006280004, DA-04411, SY045029, CS-0372666, C07114, Q27103879 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | O=Ccccccc6))))))CC=O)O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 180.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-oxo-3-phenylpropanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H8O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | HXUIDZOMTRMIOE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | benzoyl-acetic-acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, cC(C)=O |
| Compound Name | 3-Oxo-3-phenylpropanoic acid |
| Exact Mass | 164.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 164.16 |
| 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/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) |
| Smiles | C1=CC=C(C=C1)C(=O)CC(=O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Daemonorops Draco (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279