3-Methoxybenzaldehyde
PubChem CID: 11569
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| Compound Synonyms | 3-Methoxybenzaldehyde, 591-31-1, M-ANISALDEHYDE, m-Methoxybenzaldehyde, Benzaldehyde, 3-methoxy-, 3-Anisaldehyde, Metamethoxybenzaldehyde, 3-Methoxy-benzaldehyde, CCRIS 960, MFCD00003361, META-ANISALDEHYDE, UNII-8ZAO7S0IVH, 8ZAO7S0IVH, m-Anisic aldehyde, EINECS 209-712-8, NSC 43794, BRN 0606013, DTXSID5044447, m-Anisaldehyde, 8CI, AI3-52556, meta-methoxybenzaldehyde, ANISALDEHYDE, M-, NSC-43794, BENZALDEHYDE, M-METHOXY-, DTXCID3024447, CHEBI:136805, 3-METHOXYPHENYLCARBOXALDEHYDE, 4-08-00-00241 (Beilstein Handbook Reference), 3-Methoxy benzaldehyde, m-anisaldeyde, m-anis-aldehyde, 3-methoxybenzaldehde, 3-methoxybenzaldhyde, 5-methoxybenzaldehyde, 3-methyoxybenzaldehyde, m-Methoxy benzaldehyde, m-Anisaldehyde, 97%, 3-(methyloxy)benzaldehyde, (3-methoxyphenyl)methanone, m-Anisaldehyde, >=97%, SCHEMBL23188, CHEMBL22585, NSC43794, STR00150, Tox21_302136, STK397887, 3-Methoxybenzaldehyde, m-Anisaldehyde, AKOS000119666, AB00318, AC-2427, CS-W007346, FM37489, HY-W007346, PS-3206, NCGC00255778-01, CAS-591-31-1, SY001070, DB-024443, A0478, NS00018668, EN300-16136, D70836, A832179, doi:10.14272/WMPDAIZRQDCGFH-UHFFFAOYSA-N.1, Q27271232, Z53836050, F2190-0576, 209-712-8, 5991-31-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives, Simple phenolic acids |
| Deep Smiles | COcccccc6)C=O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Anisaldehyde, or anisic aldehyde, is an organic compound that consists of a benzene ring substituted with an aldehyde and a methoxy group. It is a clear colorless liquid with a strong aroma. It comes in 3 varieties, ortho, meta, and para in which the two functional groups (methoxy and aldehyde) are alpha, beta, and gamma, respectively to each other. The unmodified term anisaldehyde generally refers to the para isomer. Anisaldehyde is found in anise, from which it gets its name. It is similar in structure to vanillin. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoyl derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 112.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P31648 |
| Iupac Name | 3-methoxybenzaldehyde |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.8 |
| Superclass | Benzenoids |
| Subclass | Benzoyl derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H8O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WMPDAIZRQDCGFH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.125 |
| Logs | -1.874 |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Logd | 1.392 |
| Synonyms | 3-Anisaldehyde, 3-Methoxy-benzaldehyde, Benzaldehyde, 3-methoxy-, m-Anisaldehyde, m-Anisaldehyde, 8CI, m-Anisic aldehyde, m-Methoxybenzaldehyde, Metamethoxybenzaldehyde, Meta-anisaldehyde, Meta-methoxybenzaldehyde, m-Anisaldehyde, 8ci, m-anisaldehyde, meta-anisaldehyde |
| Substituent Name | Methoxybenzene, Phenol ether, Benzoyl, Benzaldehyde, Anisole, Aryl-aldehyde, Alkyl aryl ether, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aldehyde, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | cC=O, cOC |
| Compound Name | 3-Methoxybenzaldehyde |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 136.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 136.15 |
| 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 | -2.0734299999999997 |
| Inchi | InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3 |
| Smiles | COC1=CC=CC(=C1)C=O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoyl derivatives |
| Np Classifier Superclass | Phenolic acids (C6-C1), Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Sajanense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16786497 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Jacutica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Avrainvillea Rawsonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Bersama Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cassia Jahnii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Damnacanthus Major (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Eugenia Caryopyhllata (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644074 - 10. Outgoing r'ship
FOUND_INto/from Piper Attenuatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Rubus Sanctus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Scutellaria Baicalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Stauntonia Hexaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Strychnos Triplinervia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all