Ethyl 2-phenylethyl dimethylmalonate
PubChem CID: 91703267
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| Compound Synonyms | ethyl 2-phenylethyl dimethylmalonate, CHEBI:87278, FEOPIDQCBSIXGZ-UHFFFAOYSA-N, ethyl 2-phenylethyl dimethylpropanedioate, Dimethylmalonic acid, ethyl 2-phenethyl ester, Q27159483 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 303.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-O-ethyl 3-O-(2-phenylethyl) 2,2-dimethylpropanedioate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Is Pains | False |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FEOPIDQCBSIXGZ-UHFFFAOYSA-N |
| Fcsp3 | 0.4666666666666667 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Ethyl 2-phenylethyl dimethylmalonate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3201744105263153 |
| Inchi | InChI=1S/C15H20O4/c1-4-18-13(16)15(2,3)14(17)19-11-10-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3 |
| Smiles | CCOC(=O)C(C)(C)C(=O)OCCC1=CC=CC=C1 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients