2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol
PubChem CID: 10264377
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| Compound Synonyms | 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol, 2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol, 71046-09-8, 1,3-Propanediol, 2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-, DTXSID90437588, CHEBI:174363 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Description | Constituent of Vitis vinifera cv. Gewurztraminer. 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol is found in alcoholic beverages. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 208.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C13H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WAPGRPJEBCULTQ-UHFFFAOYSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -1.004 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.441 |
| Compound Name | 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 256.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 256.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1981142666666666 |
| Inchi | InChI=1S/C13H20O5/c1-17-13-7-10(3-2-6-14)4-5-12(13)18-11(8-15)9-16/h4-5,7,11,14-16H,2-3,6,8-9H2,1H3 |
| Smiles | COC1=C(C=CC(=C1)CCCO)OC(CO)CO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients