3'-Hydroxyquinalbarbitone
PubChem CID: 534528
Connections displayed (default: 10).
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| Compound Synonyms | 3'-Hydroxyquinalbarbitone, Hydroxyquinalbarbitone,3-, UDJWOFMFUFEJJY-UHFFFAOYSA-N, 5-Allyl-5-(3-hydroxy-1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione # |
|---|---|
| Topological Polar Surface Area | 95.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 372.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(4-hydroxypentan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C12H18N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UDJWOFMFUFEJJY-UHFFFAOYSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -1.984 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.196 |
| Compound Name | 3'-Hydroxyquinalbarbitone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 254.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.127 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 254.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9370731999999995 |
| Inchi | InChI=1S/C12H18N2O4/c1-4-5-12(7(2)6-8(3)15)9(16)13-11(18)14-10(12)17/h4,7-8,15H,1,5-6H2,2-3H3,(H2,13,14,16,17,18) |
| Smiles | CC(CC(C)O)C1(C(=O)NC(=O)NC1=O)CC=C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients