(4-Hexyl-2,5-dioxo-2,5-dihydro-3-furanyl)acetic acid
PubChem CID: 580944
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| Compound Synonyms | (4-Hexyl-2,5-dioxo-2,5-dihydro-3-furanyl)acetic acid, 2-(4-hexyl-2,5-dioxofuran-3-yl)acetic acid, 2-carboxymethyl-3-hexylmaleic acid anhydride, 2-Carboxymethyl-3-n-hexylmaleic acid anhydride, 3-Furanacetic acid, 4-hexyl-2,5-dihydro-2,5-dioxo-, (4-hexyl-2,5-dioxo-2,5-dihydrofuran-3-yl)acetic acid, CHEBI:87585, UMHSTRUKUXAWBA-UHFFFAOYSA-N, 4-hexyl-2,5-dihydro-2,5-dioxo-3-furanacetic acid, Q27159751, (4-Hexyl-2,5-dioxo-2,5-dihydro-3-furanyl)acetic acid # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C)C1 |
| Deep Smiles | CCCCCCC=CCC=O)O)))C=O)OC5=O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CCC(O)O1 |
| Classyfire Subclass | Tricarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 367.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-hexyl-2,5-dioxofuran-3-yl)acetic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H16O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)O1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UMHSTRUKUXAWBA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5833333333333334 |
| Logs | -1.691 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.543 |
| Synonyms | 4-hexyl-2,5-dihydro-2,5-dioxo-3-furanacetic acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CC1=C(C)C(=O)OC1=O |
| Compound Name | (4-Hexyl-2,5-dioxo-2,5-dihydro-3-furanyl)acetic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 240.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 240.25 |
| 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 |
| Esol | -2.3291809999999997 |
| Inchi | InChI=1S/C12H16O5/c1-2-3-4-5-6-8-9(7-10(13)14)12(16)17-11(8)15/h2-7H2,1H3,(H,13,14) |
| Smiles | CCCCCCC1=C(C(=O)OC1=O)CC(=O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Alhagi Maurorum (Plant) Rel Props:Reference:https://doi.org/10.1007/s10600-012-0417-8 - 2. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all