Anisylacetone
PubChem CID: 61007
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| Compound Synonyms | 4-(4-Methoxyphenyl)-2-butanone, 104-20-1, Anisylacetone, 4-(4-Methoxyphenyl)butan-2-one, 2-BUTANONE, 4-(4-METHOXYPHENYL)-, 4-Methoxybenzylacetone, Raspberry ketone methyl ether, 4-(p-Methoxyphenyl)-2-butanone, Anisylacetone, p-, Methyl oxanone, 2-Butanone, 4-(p-methoxyphenyl)-, p-Methoxyphenylbutanone, 1-(4-Methoxyphenyl)-3-butanone, Rasberry ketone methyl ether, FEMA No. 2672, Methoxybenzylacetone, p-, ENT 20,279, 1-(p-Methoxyphenyl)-3-butanone-, p-Methoxybenzylacetone, ANISYL ACETONE, NSC 405366, 1-(p-Methoxyphenyl)-3-butanone, 4-(4-methoxyphenyl)-butan-2-one, UNII-GVG47S4S5V, EINECS 203-184-2, GVG47S4S5V, BRN 1869592, DTXSID5047166, 4-(p-Methoxyphenyl)-2-butanone (natural), AI3-20279, MFCD00008791, NSC-405366, 4-p-methoxyphenyl-2-butanone, DTXCID3027166, FEMA 2672, 4-(para-methoxyphenyl)-2-butanone, 4-08-00-00506 (Beilstein Handbook Reference), 4-(4-methoxy-phenyl)-butan-2-one, ENT-20279, 4-P-METHOXYPHENYL-2-BUTANONE [FCC], 4-(P-METHOXYPHENYL)-2-BUTANONE [FHFI], CAS-104-20-1, SCHEMBL1334, 2-Butanone, 4-(p-methoxyphenyl)- (6CI,7CI,8CI), CHEMBL3184371, CHEBI:169538, Tox21_113654, Tox21_301165, BBL027730, NSC405366, STL146341, AKOS000120662, FM06047, 4-(4-Methoxyphenyl)-2-butanone, 98%, NCGC00248312-01, NCGC00248312-02, NCGC00255063-01, 4-(P- METHOXYPHENYL)-2-BUTANONE, AS-60156, DB-003441, HY-116047, CS-0063594, M0756, NS00012837, EN300-16160, D70489, SR-01000944748, 2-Butanone, 4-(p-methoxyphenyl)-(6CI,7CI,8CI), SR-01000944748-1, 4-(4-Methoxyphenyl)-2-butanone, >=98%, FCC, FG, Q15632756 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COcccccc6))CCC=O)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Phenol ethers |
| Description | 4-(4-Methoxyphenyl)-2-butanone is a flavouring ingredient. It is found in herbs and spices, such as anise (Pimpinella anisum). |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Anisoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 157.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P54803 |
| Iupac Name | 4-(4-methoxyphenyl)butan-2-one |
| Prediction Hob | 1.0 |
| Class | Phenol ethers |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.1 |
| Superclass | Benzenoids |
| Subclass | Anisoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PCBSXBYCASFXTM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3636363636363636 |
| Logs | -2.213 |
| Rotatable Bond Count | 4.0 |
| State | Liquid |
| Logd | 1.842 |
| Synonyms | 1-(4-Methoxyphenyl)-3-butanone, 1-(p-Methoxyphenyl)-3-butanone, 2-Butanone, 4-(4-methoxyphenyl)-, 2-Butanone, 4-(p-methoxyphenyl)- (6CI,7CI,8CI), 4-(4-Methoxyphenyl)-2-butanone, 4-(4-Methoxyphenyl)-butan-2-one, 4-(p-Methoxyphenyl)-2-butanone, 4-Methoxybenzylacetone, Anisylacetone, Anisylacetone, p-, FEMA 2672, Methoxybenzylacetone, p-, P-Anisylacetone, p-Methoxybenzylacetone, p-Methoxyphenylbutanone, Rasberry ketone methyl ether, Raspberry ketone methyl ether, 1-(P-Methoxyphenyl)-3-butanone, 2-Butanone, 4-(P-methoxyphenyl)- (6ci,7ci,8ci), 4-(P-Methoxyphenyl)-2-butanone, P-Methoxybenzylacetone, P-Methoxyphenylbutanone, anisyl acetone, anisylacetone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, cOC |
| Compound Name | Anisylacetone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| 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 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.320370661538462 |
| Inchi | InChI=1S/C11H14O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-8H,3-4H2,1-2H3 |
| Smiles | CC(=O)CCC1=CC=C(C=C1)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Anisoles |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cornus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Limnophila Roxburghii (Plant) Rel Props:Reference:ISBN:9788185042138 - 7. Outgoing r'ship
FOUND_INto/from Limnophila Rugosa (Plant) Rel Props:Reference:ISBN:9788185042138