1,3-Diacetoxypropane
PubChem CID: 69409
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| Compound Synonyms | 1,3-Diacetoxypropane, 628-66-0, Trimethylene acetate, 3-acetyloxypropyl acetate, 1,3-Propanediol, diacetate, propane-1,3-diyl diacetate, 1,3-Propylene diacetate, 1,3-Propylene glycol diacetate, AI3-07820, ZX3LM67XJZ, 1,3-Propanediol diacetate, Diacetate of 1,3-propanediol, CHEBI:87360, DTXSID30211889, NSC 227936, NSC-227936, 1,3-diacetoxy-propane, UNII-ZX3LM67XJZ, 1,3-Bis(acetyloxy)propane, 3-(Acetyloxy)propyl acetate, SCHEMBL315271, 3-(Acetyloxy)propyl acetate #, DTXCID10134380, 1,3-Propanediol, 1,3-diacetate, MFCD00014983, NSC227936, AKOS006241287, DB-080816, F74421, Q27159558 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 125.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-acetyloxypropyl acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Is Pains | False |
| Molecular Formula | C7H12O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DSVGICPKBRQDDX-UHFFFAOYSA-N |
| Fcsp3 | 0.7142857142857143 |
| Rotatable Bond Count | 6.0 |
| Compound Name | 1,3-Diacetoxypropane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 160.074 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 160.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 160.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6638478 |
| Inchi | InChI=1S/C7H12O4/c1-6(8)10-4-3-5-11-7(2)9/h3-5H2,1-2H3 |
| Smiles | CC(=O)OCCCOC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients