Butane-2,3-diyl diacetate
PubChem CID: 66193
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| Compound Synonyms | Butane-2,3-diyl diacetate, 1114-92-7, 3-acetyloxybutan-2-yl acetate, 2,3-diacetoxybutane, 2,3-butanediol diacetate, EINECS 214-219-6, 2-(Acetyloxy)-1-methylpropyl acetate, AI3-10549, DTXSID70912146, 2,3-Butanediol, diacetate (mostly meso), Butane-2,3-diyldiacetate, 2,3-Butanedioldiacetate, 2,3-Butanediyl diacetate, 2,3-butane diol diacetate, butane-2,3-diol diacetate, 2,3-Butanediol, diacetate, Butane-2,3-diol, diacetate, SCHEMBL9720211, CHEBI:230539, DTXCID101341173, 2-(Acetyloxy)-1-methylpropyl acetate #, DB-252333, NS00044422, G14701, 214-219-6 |
|---|---|
| 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 | CCCOC=O)C)))C))OC=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 | 156.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-acetyloxybutan-2-yl acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14O4 |
| Inchi Key | VVSAAKSQXNXBML-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | butane-2,3-diol diacetate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Butane-2,3-diyl diacetate |
| Exact Mass | 174.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 174.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 174.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H14O4/c1-5(11-7(3)9)6(2)12-8(4)10/h5-6H,1-4H3 |
| Smiles | CC(C(C)OC(=O)C)OC(=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 Ananas Comosus (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145