3-Methylacetophenone
PubChem CID: 11455
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3'-Methylacetophenone, 585-74-0, 1-(m-Tolyl)ethanone, 3-METHYLACETOPHENONE, m-Methylacetophenone, Ethanone, 1-(3-methylphenyl)-, 1-(3-Methylphenyl)ethanone, Acetophenone, m-methyl-, Acetophenone, 3'-methyl-, 1-m-tolylethanone, 1-m-Tolyl-ethanone, V3KL17Y68N, EINECS 209-561-8, MFCD00008742, NSC 46632, NSC-46632, DTXSID5074717, Methyl m-tolyl ketone, 1-[3-methylphenyl]ethanone, 3-Acetyltoluene, 1-(3-methylphenyl)-Ethanone, 1-(3-methylphenyl)ethan-1-one, UNII-V3KL17Y68N, mMethylacetophenone, 3'methylacetophenone, Acetophenone, mmethyl, 3'-methyl acetophenone, 3\'-Methylacetophenone, Acetophenone, 3'methyl, 3 inverted exclamation marka-Methylacetophenone, Ethanone, 1(3methylphenyl), SCHEMBL76212, 3'-Methylacetophenone, 98%, 1-(3-Methylphenyl)ethanone #, Acetophenone, 3'methyl (8CI), DTXCID0042402, Acetophenone, 3'-methyl-(8CI), CHEBI:178621, NSC46632, Ethanone, 1(3methylphenyl) (9CI), STL183829, AKOS009031466, AC-3644, CS-W013375, Ethanone, 1-(3-methylphenyl)-(9CI), FM33932, SY049547, DB-053228, M0191, NS00033963, EN300-20807, 3 inverted exclamation mark -Methylacetophenone, Q27291491, F0001-1527, Z104482920, 209-561-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | Ccccccc6)C=O)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 129.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3-methylphenyl)ethanone |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.3 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FSPSELPMWGWDRY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -1.995 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.044 |
| Synonyms | 3'-methylacetophenone, 3-methylacetophenone |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O |
| Compound Name | 3-Methylacetophenone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 134.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 134.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 134.17 |
| 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 | -2.4044036 |
| Inchi | InChI=1S/C9H10O/c1-7-4-3-5-9(6-7)8(2)10/h3-6H,1-2H3 |
| Smiles | CC1=CC(=CC=C1)C(=O)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alkyl-phenylketones |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020 - 4. Outgoing r'ship
FOUND_INto/from Liquidambar Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1321504