2,3,4-Trimethylbenzaldehyde
PubChem CID: 2752597
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| Compound Synonyms | 2,3,4-trimethylbenzaldehyde, 34341-28-1, 70679-68-4, DTXSID30372909, MFCD01652197, SCHEMBL366594, DTXCID80323941, JBA34128, AKOS004907327, SY361047, EN300-746797, Z1216815451, 840-871-1 |
|---|---|
| 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 | O=Ccccccc6C))C))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoyl derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 142.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,4-trimethylbenzaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RPZOPDOUASNMNP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3 |
| Logs | -3.1 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.939 |
| Synonyms | 2,3,4,-trimethylbenzaldehyde, 2,3,4-trimethyl benzaldehyde, 2,3,4-trimethylbenzaldehyde |
| Esol Class | Soluble |
| Functional Groups | cC=O |
| Compound Name | 2,3,4-Trimethylbenzaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 148.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 148.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 148.2 |
| 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 |
| Esol | -2.658907363636364 |
| Inchi | InChI=1S/C10H12O/c1-7-4-5-10(6-11)9(3)8(7)2/h4-6H,1-3H3 |
| Smiles | CC1=C(C(=C(C=C1)C=O)C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Eryngium Foetidum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698401 - 2. Outgoing r'ship
FOUND_INto/from Euchresta Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Galium Aparine (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698728 - 4. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all