Propanoic acid, 3-(2,3,6-trimethyl-1,4-dioxaspiro[4.4]non-7-yl)-, methyl ester
PubChem CID: 581270
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| Compound Synonyms | Propanoic acid, 3-(2,3,6-trimethyl-1,4-dioxaspiro[4.4]non-7-yl)-, methyl ester, GRFWLIKOJLKQIX-UHFFFAOYSA-N, Methyl 3-(2,3,6-trimethyl-1,4-dioxaspiro[4.4]non-7-yl)propanoate # |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 305.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-(2,3,9-trimethyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C14H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GRFWLIKOJLKQIX-UHFFFAOYSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -2.46 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.583 |
| Compound Name | Propanoic acid, 3-(2,3,6-trimethyl-1,4-dioxaspiro[4.4]non-7-yl)-, methyl ester |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 256.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 256.339 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5954204 |
| Inchi | InChI=1S/C14H24O4/c1-9-12(5-6-13(15)16-4)7-8-14(9)17-10(2)11(3)18-14/h9-12H,5-8H2,1-4H3 |
| Smiles | CC1C(CCC12OC(C(O2)C)C)CCC(=O)OC |
| 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