Methyl 2-furoate
PubChem CID: 11902
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| Compound Synonyms | Methyl 2-furoate, 611-13-2, Methyl furan-2-carboxylate, Methyl pyromucate, Methyl 2-furancarboxylate, METHYL FUROATE, 2-Furancarboxylic acid, methyl ester, 2-(Methoxycarbonyl)furan, Pyromucic acid methyl ester, 2-FUROIC ACID, METHYL ESTER, Methyl 2-furylcarboxylate, 2-Furancarboxylic Acid Methyl Ester, FEMA No. 2703, Furoic acid, methyl ester, NSC 35551, CCRIS 2158, Furancarboxylic acid, methyl ester, UNII-O9A8D29YDE, 2-Furoic acid methyl ester, EINECS 210-254-6, O9A8D29YDE, MFCD00003236, Methyl alpha-furoate, BRN 0111110, AI3-23585, METHYL2-FUROATE, Methyl .alpha.-furoate, NSC-35551, METHYL FUROATE [FCC], METHYL FUROATE [FHFI], METHYL 2-FUROATE [MI], DTXSID7060598, METHYL-2-FUROATE, 5-18-06-00103 (Beilstein Handbook Reference), furan-2-carboxylic acid methyl ester, Furan-alpha-carboxylic acid methyl ester, Furan-.alpha.-carboxylic acid methyl ester, AH 22254X, Fluticasone furoate related, Methyl 2-furoate, 2-methyl furate, Methyl 2-furoate ,, Furoic acid methyl ester, Methylfuran-2-carboxylate, methyl uran-2-carboxylate, Methyl 2-furoate, 98%, WLN: T5OJ BVO1, SCHEMBL363937, DTXCID9042962, FEMA 2703, CHEBI:167081, Methyl 2-furoate, >=98%, FG, HY-Y0949, NSC35551, 2-furan carboxylic acid methyl ester, s5636, STK397389, AKOS000120062, CCG-266097, CS-W020101, FM14749, Methyl 2-furoate, natural, 99%, FG, AS-14803, DB-003714, F0075, NS00012896, EN300-15493, D78223, Q22083556, Z19719727, F0001-1604, 210-254-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | COC=O)cccco5 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Furans |
| Description | It is used in food flavouring. Found in cranberries, guava fruits, raisins and other fruitsand is also present in baked potato, roasted filberts, roasted peanut, tomatoes, coffee, cocoa, okra (Hibiscus esculentus) and other foodstuffs. |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Furoic acid and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 111.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl furan-2-carboxylate |
| Class | Furans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.0 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Furoic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H6O3 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | HDJLSECJEQSPKW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Synonyms | 2-(Methoxycarbonyl)furan, 2-Furancarboxylic acid, methyl ester, 2-Furoic acid methyl ester, 2-Furoic acid, methyl ester, FEMA 2703, Furan-&alpha, -carboxylic acid methyl ester, Furan-alpha-carboxylic acid methyl ester, Furancarboxylic acid, methyl ester, Furoic acid, methyl ester, Methyl &alpha, -furoate, Methyl 2-furancarboxylate, Methyl 2-furoate, Methyl 2-furylcarboxylate, Methyl alpha-furoate, Methyl furan-2-carboxylate, Methyl furoate, Methyl pyromucate, Pyromucic acid methyl ester, Methyl 2-furoic acid, Methyl furan-2-carboxylic acid, 2-furancarboxylic-acid-methyl-ester, 2-methyl-furoate, methyl 2-furoate |
| Substituent Name | Furoate, Heteroaromatic compound, Methyl ester, Carboxylic acid ester, Oxacycle, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic heteromonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | cC(=O)OC, coc |
| Compound Name | Methyl 2-furoate |
| Kingdom | Organic compounds |
| Exact Mass | 126.032 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 126.032 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 126.11 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3 |
| Smiles | COC(=O)C1=CC=CO1 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Furoic acid esters |
- 1. Outgoing r'ship
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FOUND_INto/from Mangifera Indica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1812 - 7. Outgoing r'ship
FOUND_INto/from Persicaria Bistorta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662600 - 8. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Source_db:fooddb_chem_all - 9. Outgoing r'ship
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