2,4-Dimethoxybenzaldehyde
PubChem CID: 69175
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| Compound Synonyms | 2,4-Dimethoxybenzaldehyde, 613-45-6, Benzaldehyde, 2,4-dimethoxy-, MFCD00003311, EINECS 210-342-4, MM3U32AQ5F, NSC 27023, AI3-21269, NSC-27023, UNII-MM3U32AQ5F, 2,4-dimethoxy-benzaldehyde, MLS000723769, DTXSID3022081, DIMETHOXYBENZALDEHYDE, 2,4-, SMR000305364, 2-Hydroxy-4-methoxybenzaldehyde, methyl ether, NSC 27023, , 2,4-dimethoxybenzaldehyd, 2,4-bis(methyloxy)benzaldehyde, 2,4dimethoxybenzaldehyde, ArgoPore(TM)-MB-CHO, 2,4-dimethoxybenzaldehye, 2.4-dimethoxybenzaldehye, Opera_ID_1127, 4,6-dimethoxybenzaldehyde, 2,4 Dimethoxybenzaldehyde, 2,4 dimethoxylbenzaldehyde, 2,4-dimethox-ybenzaldehyde, 2,4-dimethoxy benzaldehyde, Benzaldehyde, 2,4dimethoxy, SCHEMBL96291, CHEMBL234216, DTXCID002081, 2,4-Dimethoxybenzaldehyde, 98%, CHEBI:228972, HMS2627K12, NSC27023, STR06383, BBL014083, STK199258, AKOS000118830, AC-8396, CS-W020102, FD06222, NCGC00245850-01, BP-12432, SY012897, DB-019963, D0626, NS00034651, EN300-18279, AB00590421-08, AK-087/40243220, Q4596778, Z57772445, F0913-0489, 210-342-4, StratoSpheres(TM) PL-FMP resin, 50-100 mesh, extent of labeling: 1.6 mmol/g loading, 1 % cross-linked |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COcccOC))ccc6C=O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxybenzenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 147.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00352, Q194T2, O95149, P83916, Q77YF9, O95398 |
| Iupac Name | 2,4-dimethoxybenzaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT94 |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWRSYTXEQUUTKW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -2.305 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.663 |
| Synonyms | 2,4-dimethoxybenzaldehyde |
| Esol Class | Soluble |
| Functional Groups | cC=O, cOC |
| Compound Name | 2,4-Dimethoxybenzaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 166.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 166.17 |
| 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 | -2.2455912000000002 |
| Inchi | InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-6H,1-2H3 |
| Smiles | COC1=CC(=C(C=C1)C=O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Osmorhiza Aristata (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Passiflora Foetida (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643715