1,3-Dioxolane, 2-heptyl-4-phenyl-
PubChem CID: 558638
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| Compound Synonyms | RQCDWZAGEAEBOX-UHFFFAOYSA-N, 1,3-Dioxolane, 2-heptyl-4-phenyl-, 2-Heptyl-4-phenyl-1,3-dioxolane # |
|---|---|
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 211.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-heptyl-4-phenyl-1,3-dioxolane |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C16H24O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RQCDWZAGEAEBOX-UHFFFAOYSA-N |
| Fcsp3 | 0.625 |
| Logs | -4.903 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.043 |
| Compound Name | 1,3-Dioxolane, 2-heptyl-4-phenyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 248.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.194835866666667 |
| Inchi | InChI=1S/C16H24O2/c1-2-3-4-5-9-12-16-17-13-15(18-16)14-10-7-6-8-11-14/h6-8,10-11,15-16H,2-5,9,12-13H2,1H3 |
| Smiles | CCCCCCCC1OCC(O1)C2=CC=CC=C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients