2-Butene-1,4-diol diacetate
PubChem CID: 140402
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| Compound Synonyms | 2-Butene-1,4-diol diacetate, (2Z)-4-(ACETYLOXY)BUT-2-EN-1-YL ACETATE, 4-acetyloxybut-2-enyl acetate, MFCD00059339, MFCD00077968, (2E)-4-(ACETYLOXY)BUT-2-EN-1-YL ACETATE, 1,4-diacetoxy-2 -butene, DTXSID701314596, 2-Butene-1,4-diyl (E)-Diacetate, But-2-ene-1,4-diyl (Z)-Diacetate, SY010319, SY101183, SY127920 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CC=O)OCC=CCOC=O)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Dicarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 163.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-acetyloxybut-2-enyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H12O4 |
| Inchi Key | VZUAUHWZIKOMFC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 2-buten-1,4-diol diacetate |
| Esol Class | Very soluble |
| Functional Groups | CC=CC, COC(C)=O |
| Compound Name | 2-Butene-1,4-diol diacetate |
| Exact Mass | 172.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 172.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H12O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-4H,5-6H2,1-2H3 |
| Smiles | CC(=O)OCC=CCOC(=O)C |
| 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 Muntingia Calabura (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700655