Methyl 2-Methoxybenzoate
PubChem CID: 61151
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| Compound Synonyms | Methyl 2-methoxybenzoate, 606-45-1, Methyl o-anisate, Dimethyl salicylate, Methyl o-methoxybenzoate, o-Anisic acid, methyl ester, o-Methoxy methyl benzoate, BENZOIC ACID, 2-METHOXY-, METHYL ESTER, Methylsalicylate methyl ether, o-Methoxybenzoic acid methyl ester, 2-Methoxybenzoic acid, methyl ester, FEMA No. 2717, Methyol o-methoxybenzoate, Methyl salicylate o-methyl ether, Methoxy methylbenzoate, o-, methyl ortho-anisate, 2-Methoxybenzoic Acid Methyl Ester, UNII-SB18J2MCQL, SB18J2MCQL, EINECS 210-118-6, NSC 406256, BRN 2207356, DTXSID5047087, AI3-00680, methyl-o-methoxybenzoate, O-Methoxy methylbenzoate, Methyl o-methoxy benzoate, Dimethyl derivative of Salicylic acid, MFCD00008423, Methyl ester of o-Methoxybenzoic acid, NSC-406256, DTXCID3027087, FEMA 2717, 2-methoxy-benzoic acid methyl ester, 4-10-00-00144 (Beilstein Handbook Reference), o-Methoxybenzoic acid, methyl ester, METHYL O-METHOXYBENZOATE [FHFI], Benzoic acid, o-methoxy-, methyl ester, METHYL SALICYLATE IMPURITY M [EP IMPURITY], methyl2-methoxybenzoate, METHYL SALICYLATE IMPURITY M (EP IMPURITY), Methyl 2-anisate, o-Anisic acid, methyl ester (7CI,8CI), Methyl 2-methoxy-benzoate, o-Anisic Acid Methyl Ester, Methyl 2-methoxybenzoic acid, SCHEMBL196037, CHEMBL2252121, Methyl 2-methoxybenzoate, 99%, CHEBI:173749, Methyl 2-methoxybenzoate, >=97%, 2-Methoxy benzoic acid methyl ester, Tox21_302334, BBL010503, NSC406256, STL146150, AKOS005715211, CCG-327692, FM36570, GS-6864, NCGC00256043-01, CAS-606-45-1, SY048778, DB-013416, A0483, CS-0014015, NS00012846, EN300-49136, H10356, AE-562/40238261, Q27289122, Z19711922 |
|---|---|
| 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 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | COC=O)cccccc6OC |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Present in the mushroom Tramates graveolens. Flavouring ingredient. Methyl 2-methoxybenzoate is found in mushrooms. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 156.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl 2-methoxybenzoate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.0 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFYHAAAQPNMZHO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -2.208 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.676 |
| Synonyms | 2-Methoxybenzoic acid, methyl ester, Benzoic acid, 2-methoxy-, methyl ester, Dimethyl derivative of salicylic acid, Dimethyl salicylate, FEMA 2717, Methoxy methylbenzoate, o-, Methyl 2-methoxybenzoate, Methyl ester of o-methoxybenzoic acid, Methyl o-anisate, Methyl o-methoxybenzoate, Methyl salicylate o-methyl ether, Methylsalicylate methyl ether, Methyol o-methoxybenzoate, O-anisic acid, methyl ester, o-Anisic acid, methyl ester (7CI,8CI), O-methoxy methyl benzoate, O-Methoxy methylbenzoate, O-methoxybenzoic acid methyl ester, Methyl 2-methoxybenzoic acid, Dimethyl derivative OF salicylic acid, Methyl ester OF O-methoxybenzoic acid, Methyl O-anisate, Methyl O-methoxybenzoate, Methyl salicylate O-methyl ether, Methyol O-methoxybenzoate, O-Anisic acid, methyl ester, O-Anisic acid, methyl ester (7ci,8ci), O-Methoxy methyl benzoate, O-Methoxybenzoic acid methyl ester, methyl 2-methoxybenzoate, methyl 2-methylpropanoate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cOC |
| Compound Name | Methyl 2-Methoxybenzoate |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.3274912000000003 |
| Inchi | InChI=1S/C9H10O3/c1-11-8-6-4-3-5-7(8)9(10)12-2/h3-6H,1-2H3 |
| Smiles | COC1=CC=CC=C1C(=O)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | O-methoxybenzoic acids and derivatives |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Fischeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Apocynum Androsaemifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Espeletia Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hyacinthus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lagascea Mollis (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Phlegmariurus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Prunus Mahaleb (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1596 - 8. Outgoing r'ship
FOUND_INto/from Pulmonaria Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Scutellaria Baicalensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643741 - 11. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933 - 12. Outgoing r'ship
FOUND_INto/from Tetracera Alnifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all