Butyl 2-furoate
PubChem CID: 11409
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| Compound Synonyms | Butyl 2-furoate, Butyl furoate, 583-33-5, butyl furan-2-carboxylate, 2-Furancarboxylic acid, butyl ester, 2-Furoic acid, butyl ester, Butyl 2-furancarboxylate, 2-FUROIC ACID, n-BUTYL ESTER, NSC 5602, BRN 0117938, AI3-00646, UNII-1F9715415C, NSC-5602, BUTYL .ALPHA.-FUROATE, 1F9715415C, DTXSID30207025, 4-18-00-03918 (Beilstein Handbook Reference), furan-2-carboxylic acid butyl ester, Butyl2-furoate, 2-Furancarboxylic acid, butyl ester (9CI), BUTYL ALPHA-FUROATE, WLN: T5OJ BVO4, SCHEMBL2418046, DTXCID30129516, NSC5602, AKOS006229649, NS00022420, Q27252352, 611-643-7 |
|---|---|
| Ghose Rule | True |
| 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 |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCOC=O)cccco5 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Furans |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Furoic acid and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 145.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | butyl furan-2-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12O3 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | PAMQYEWNNPDBLM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | butyl 2-furoate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, coc |
| Compound Name | Butyl 2-furoate |
| Exact Mass | 168.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 168.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H12O3/c1-2-3-6-12-9(10)8-5-4-7-11-8/h4-5,7H,2-3,6H2,1H3 |
| Smiles | CCCCOC(=O)C1=CC=CO1 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Vasconcellea Pubescens (Plant) Rel Props:Reference:ISBN:9788185042138