3,4,5-Trimethoxybenzaldehyde
PubChem CID: 6858
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| Compound Synonyms | 3,4,5-TRIMETHOXYBENZALDEHYDE, 86-81-7, Benzaldehyde, 3,4,5-trimethoxy-, MFCD00003364, EINECS 201-701-6, NSC 16692, BRN 0395163, 3,4,5-trimethoxy-benzaldehyde, WL86YD76N6, BENZALDEHYDE,3,4,5-TRIMETHOXY-, AI3-36673, NSC-16692, 3,4,5-trimethoxy benzaldehyde, DTXSID4058948, 4-08-00-02719 (Beilstein Handbook Reference), UNII-WL86YD76N6, NSC16692, Trimethoprim Intermediates, 3,5-Trimethoxybenzaldehyde, SCHEMBL96635, 3,4,5 trimethoxybenzaldehyde, 3,4,5 -trimethoxybenzaldehyde, 3,4,5,-trimethoxybenzaldehyde, Benzaldehyde, 3,4,5trimethoxy, CHEMBL3577781, DTXCID9048514, 3, 4, 5-trimethoxybenzaldehyde, 3,4,5,-trimethoxy benzaldehyde, 3, 4, 5-trimethoxy-benzaldehyde, BCP30525, STR03224, 3,4,5-Trimethoxybenzoic Acid,(S), AC7996, BBL007764, NSC778227, STK498479, 3,4,5-Trimethoxybenzaldehyde, 98%, BENZALDEHYDE,3,4,5TRIMETHOXY, AKOS000118928, CCG-231504, CS-W010602, FT28524, HY-W009886, NSC-778227, AC-11732, PD002060, SY010811, DB-056953, 3,4,5-Trimethoxy-benzaldehyde, NSC 16692, NS00039152, T0059, EN300-19082, 3,4,5-Trimethoxy-benzaldehyde, NSC 16692, , A841837, Q15634093, F3099-6595, Z104472688, 201-701-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Minor lignans |
| Deep Smiles | COcccC=O))ccc6OC)))OC |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoyl derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 169.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4,5-trimethoxybenzaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | OPHQOIGEOHXOGX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 3,4,5-trimethoxybenzaldehyde |
| Esol Class | Very soluble |
| Functional Groups | cC=O, cOC |
| Compound Name | 3,4,5-Trimethoxybenzaldehyde |
| Exact Mass | 196.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 196.2 |
| 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 |
| Inchi | InChI=1S/C10H12O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-6H,1-3H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C=O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9698598 - 2. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075