Benzaldehyde, 3,5-dimethyl-
PubChem CID: 34225
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3,5-Dimethylbenzaldehyde, 5779-95-3, Benzaldehyde, 3,5-dimethyl-, m-Xylene-5-carboxaldehyde, MFCD00082777, DTXSID00206484, 3,5-Dimethyl benzaldehyde, 3,5-DiMethyl-Benzaldehyde, 3,5-dimehtylbenzaldehyde, Benzaldehyde, 3,5dimethyl, 3,5-Dimethylbenzaldehyde #, SCHEMBL280640, 3,5-Dimethylbenzaldehyde, 97%, 3 pound not5-dimethylbenzaldehyde, DTXCID00128975, CHEBI:231520, BBL101511, STL555307, AKOS005259237, AB03134, CS-W002343, FD64019, GS-3349, HY-W002343, PD166616, SY017857, DB-024141, D3498, EN300-55729, F8880-1625, Z838973254, 675-424-8 |
|---|---|
| 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 | O=CcccC)ccc6)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoyl derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 110.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-dimethylbenzaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBEFMISJJNGCIZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -2.751 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.67 |
| Synonyms | 3,5-dimethylbenzaldehyde |
| Esol Class | Soluble |
| Functional Groups | cC=O |
| Compound Name | Benzaldehyde, 3,5-dimethyl- |
| 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 |
| Lipinski Rule Of 5 | True |
| Esol | -2.4170036 |
| Inchi | InChI=1S/C9H10O/c1-7-3-8(2)5-9(4-7)6-10/h3-6H,1-2H3 |
| Smiles | CC1=CC(=CC(=C1)C=O)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020