2,3,6-Trimethylbenzaldehyde
PubChem CID: 10236014
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| Compound Synonyms | 2,3,6-trimethylbenzaldehyde, 34341-29-2, Benzaldehyde, 2,3,6-trimethyl- (6CI,8CI,9CI), 2,3,6-Trimethylbenzadehyde, DTXSID50437024, P3M223NG3R, SCHEMBL1311843, DTXCID00387848, Benzaldehyde, 2,3,6-trimethyl-, CHEBI:195894, EN300-746790, Z1216844627 |
|---|---|
| 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=CccC)cccc6C))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;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,6-trimethylbenzaldehyde |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.5 |
| Superclass | Benzenoids |
| Subclass | Benzoyl derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NHMDCMLCZRILTI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3 |
| Logs | -2.86 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.791 |
| Synonyms | 2,3,6-Trimethylbenzadehyde, 2,5-Dimethyl-benzaldehyde, 2,5-Dimethylbenzaldehyde, Isoxylaldehyde, 2,3,6-trimethylbenzaldehyde |
| Esol Class | Soluble |
| Functional Groups | cC=O |
| Compound Name | 2,3,6-Trimethylbenzaldehyde |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.6652073636363642 |
| Inchi | InChI=1S/C10H12O/c1-7-4-5-8(2)10(6-11)9(7)3/h4-6H,1-3H3 |
| Smiles | CC1=C(C(=C(C=C1)C)C=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoyl derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Eryngium Foetidum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698401