3-Methyl-2-furoic acid
PubChem CID: 78127
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| Compound Synonyms | 3-Methyl-2-furoic acid, 4412-96-8, 3-Methylfuran-2-carboxylic acid, 3-methyl-2-furancarboxylic acid, 2-Furancarboxylic acid, 3-methyl-, MFCD00014111, 5JP68392HM, EINECS 224-571-2, NSC-508742, 3-methyl-furan-2-carboxylic acid, DTXSID90196047, NSC 508742, UNII-5JP68392HM, 3-Methylfuran-2-carboxylicacid, methylpyromucic acid, NSC508742, 3-Methyl furoic acid, 3-Methylpyromucic Acid, 3-Methyl-2-furanoic acid, NCIOpen2_003774, 3-methylfuranylcarboxylic acid, SCHEMBL353929, 3-methyluran-2-carboxylic acid, 3-Methyl-2-furoic acid, 97%, DTXCID00118538, CHEBI:194895, EAA41296, GEO-01842, AKOS001208899, AB01137, AC-26702, SY027534, TS-01650, DB-051190, CS-0059276, M2376, NS00031394, EN300-23429, AB-337/25021043, Q27262454, F8880-3986, Z147652428, 2-Furancarboxylic acid, 3-methyl-, labeled with deuterium, 1199266-82-4, 224-571-2 |
|---|---|
| Topological Polar Surface Area | 50.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 121.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylfuran-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C6H6O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BNYIQEFWGSXIKQ-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -1.196 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.952 |
| Compound Name | 3-Methyl-2-furoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 126.032 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 126.032 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 126.11 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.729299311111111 |
| Inchi | InChI=1S/C6H6O3/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8) |
| Smiles | CC1=C(OC=C1)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients