4,5-Dimethoxyphthalic acid
PubChem CID: 290988
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| Compound Synonyms | 4,5-Dimethoxyphthalic acid, 577-68-4, m-Hemipic acid, m-Hemipinic acid, 4,5-dimethoxybenzene-1,2-dicarboxylic acid, 4,5-Dimethoxy-1,2-benzenedicarboxylic acid, 4,5-Dimethoxy-phthalic acid, Metahemipic acid, metahemipinic acid, 1, 4,5-dimethoxy-, 4,5-Dimethoxyphthalicacid, 1,2-Benzenedicarboxylic acid, 4,5-dimethoxy-, Phthalic acid,5-dimethoxy-, 4,2-benzenedicarboxylic acid, SCHEMBL1417516, Phthalic acid, 4,5-dimethoxy-, Veratrole-4,5-dicarboxylic acid, DTXSID00302955, CHEBI:174164, NSC155484, AKOS000277924, NSC-155484, AS-83115, DB-255314, 4, 5-Dimethoxy-1,2-benzenedicarboxylic acid, E84442, EN300-365412, Z1993522302 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | COcccC=O)O))ccc6OC))))C=O)O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Degradation production of many alkaloids. Isolated from poppy straw (Papaver somniferum). |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 248.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5-dimethoxyphthalic acid |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.9 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H10O6 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SKBDLRWFSRLIPP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2 |
| Logs | -2.176 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 1.111 |
| Synonyms | 1,2-Benzenedicarboxylic acid, 4,5-dimethoxy-, 4, 5-Dimethoxy-1,2-benzenedicarboxylic acid, 4,5-Dimethoxy-1,2-benzenedicarboxylic acid, 4,5-Dimethoxy-phthalic acid, 4,5-Dimethoxyphthalic acid, M-hemipic acid, m-Hemipinic acid, Metahemipic acid, Phthalic acid, 4,5-dimethoxy-, Veratrole-4,5-dicarboxylic acid, 4,5-Dimethoxy-1,2-benzenedicarboxylate, m-Hemipic acid, 4,5-Dimethoxybenzene-1,2-dicarboxylate, di-me ether-4,5-dihydroxy-1,2-benzenedicarboxylic acid, m-hemipinic acid |
| Esol Class | Very soluble |
| Functional Groups | cC(=O)O, cOC |
| Compound Name | 4,5-Dimethoxyphthalic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 226.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 226.18 |
| 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 | -1.8354407999999998 |
| Inchi | InChI=1S/C10H10O6/c1-15-7-3-5(9(11)12)6(10(13)14)4-8(7)16-2/h3-4H,1-2H3,(H,11,12)(H,13,14) |
| Smiles | COC1=C(C=C(C(=C1)C(=O)O)C(=O)O)OC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | P-methoxybenzoic acids and derivatives |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Microstigma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all