2-Phenyl-propane-1,1-diol diacetate
PubChem CID: 239459
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| Compound Synonyms | 2-Phenyl-propane-1,1-diol diacetate, NSC44550, 21129-06-6, ZBGDNICKLCRTBW-UHFFFAOYSA-N, NSC-44550, 1-(Acetyloxy)-2-phenylpropyl acetate # |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 253.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1-acetyloxy-2-phenylpropyl) acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C13H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZBGDNICKLCRTBW-UHFFFAOYSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -2.791 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.857 |
| Compound Name | 2-Phenyl-propane-1,1-diol diacetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 236.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7135318705882354 |
| Inchi | InChI=1S/C13H16O4/c1-9(12-7-5-4-6-8-12)13(16-10(2)14)17-11(3)15/h4-9,13H,1-3H3 |
| Smiles | CC(C1=CC=CC=C1)C(OC(=O)C)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leibnitzia Anandria (Plant) Rel Props:Source_db:cmaup_ingredients